cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262590
title: Materials Data on CrCuO2 by Materials Project

description: CuCrO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OCr3Cu tetrahedra.
DOI: 10.17188/1262592
title: Materials Data on CeH2 by Materials Project

description: CeH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Ce–H bond lengths are 2.36 Å. H is bonded to four equivalent Ce atoms to form a mixture of edge and corner-sharing HCe4 tetrahedra.
DOI: 10.17188/1262593
title: Materials Data on PaH3 by Materials Project

description: PaH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Pa3+ sites. In the first Pa3+ site, Pa3+ is bonded to twelve equivalent H1- atoms to form face-sharing PaH12 cuboctahedra. All Pa–H bond lengths are 2.27 Å. In the second Pa3+ site, Pa3+ is bonded to twelve equivalent H1- atoms to form a mixture of edge and face-sharing PaH12 cuboctahedra. There are four shorter (2.32 Å) and eight longer (2.34 Å) Pa–H bond lengths. H1- is bonded to four Pa3+ atoms to form a mixture of corner, edge, and face-sharing HPa4 tetrahedra.
DOI: 10.17188/1262594
title: Materials Data on Mn3SnN by Materials Project

description: Mn3SnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Mn–Sn bond lengths are 2.74 Å. Both Mn–N bond lengths are 1.94 Å. Sn is bonded to twelve equivalent Mn atoms to form SnMn12 cuboctahedra that share corners with twelve equivalent SnMn12 cuboctahedra, faces with six equivalent SnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent SnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1262595
title: Materials Data on Al13(CrSi)4 by Materials Project

description: Al13Cr4Si4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to six Al and three equivalent Si atoms. There are three shorter (2.46 Å) and three longer (2.76 Å) Cr–Al bond lengths. All Cr–Si bond lengths are 2.39 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.41 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr, eight Al, and two equivalent Si atoms. There are four shorter (2.88 Å) and four longer (2.94 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr, eight Al, and two equivalent Si atoms. All Al–Al bond lengths are 2.94 Å. Both Al–Si bond lengths are 2.78 Å. Si is bonded in a 10-coordinate geometry to three equivalent Cr and seven Al atoms.
DOI: 10.17188/1262596
title: Materials Data on Zr3V3C by Materials Project

description: Zr3V3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent C atoms. There are a spread of Zr–V bond distances ranging from 3.02–3.14 Å. Both Zr–C bond lengths are 2.31 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Zr and six equivalent V atoms to form VZr6V6 cuboctahedra that share corners with six equivalent VZr6V6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen VZr6V6 cuboctahedra. All V–V bond lengths are 2.61 Å. In the second V site, V is bonded to six equivalent Zr and six V atoms to form VZr6V6 cuboctahedra that share corners with nine VZr6V6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen VZr6V6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–V bond lengths are 2.64 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent VZr6V6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent VZr6V6 cuboctahedra, and faces with six equivalent VZr6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°.
DOI: 10.17188/1262597
title: Materials Data on Co2Mo4C by Materials Project

description: Mo4Co2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Mo–Co bond lengths are 2.43 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Co and two equivalent C atoms. There are two shorter (2.71 Å) and two longer (2.91 Å) Mo–Co bond lengths. Both Mo–C bond lengths are 2.12 Å. Co is bonded in a 12-coordinate geometry to nine Mo and three equivalent Co atoms. All Co–Co bond lengths are 2.60 Å. C is bonded to six equivalent Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1262598
title: Materials Data on Zr6Al7Cu16H9 by Materials Project

description: Zr6Cu16Al7H9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Cu and five H atoms. All Zr–Cu bond lengths are 2.99 Å. There are four shorter (2.06 Å) and one longer (2.42 Å) Zr–H bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted single-bond geometry to three equivalent Cu, three equivalent Al, and one H atom. All Cu–Cu bond lengths are 2.66 Å. All Cu–Al bond lengths are 2.48 Å. The Cu–H bond length is 1.71 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three equivalent Zr, six Cu, and four Al atoms. All Cu–Cu bond lengths are 2.89 Å. There are one shorter (2.50 Å) and three longer (2.66 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. There are two inequivalent H sites. In the first H site, H is bonded to six equivalent Zr atoms to form face-sharing HZr6 octahedra. In the second H site, H is bonded to three equivalent Zr and one Cu atom to form HZr3Cu tetrahedra that share corners with three equivalent HZr3Cu tetrahedra, edges with three equivalent HZr3Cu tetrahedra, and a faceface with one HZr6 octahedra.
DOI: 10.17188/1262599
title: Materials Data on Dy3Ge5 by Materials Project

description: Dy3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.53 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–3.06 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms.
DOI: 10.17188/1262601
title: Materials Data on BaYFeCuO5 by Materials Project

description: YBaCuFeO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.95 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Y–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.96 Å) and one longer (2.50 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent OBa4FeCu octahedra, corners with four equivalent OY2Fe2 tetrahedra, and edges with four equivalent OY2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu2+ atom to form distorted OBa4FeCu octahedra that share corners with four equivalent OBa4FeCu octahedra, corners with four equivalent OY2Fe2 tetrahedra, and edges with four equivalent OBa4FeCu octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1262602
title: Materials Data on Tb(Ni2P)2 by Materials Project

description: Tb(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent P atoms. There are two shorter (2.81 Å) and four longer (2.86 Å) Tb–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.
DOI: 10.17188/1262603
title: Materials Data on Zr(Ni2P)2 by Materials Project

description: Zr(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing ZrP6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.75 Å) and four longer (2.80 Å) Zr–P bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ni1+ atoms.
DOI: 10.17188/1262604
title: Materials Data on VNiSb by Materials Project

description: NiVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V2+ is bonded to six equivalent Sb3- atoms to form distorted VSb6 octahedra that share corners with six equivalent VSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent VSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All V–Sb bond lengths are 2.95 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent VSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent VSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent V2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1262607
title: Materials Data on Mn2SiS4 by Materials Project

description: Mn2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight MnS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–S bond distances ranging from 2.57–2.63 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent MnS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four MnS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.57 Å) and four longer (2.61 Å) Mn–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six MnS6 octahedra and edges with three MnS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Mn2+ and one Si4+ atom to form distorted corner-sharing SMn3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom.
DOI: 10.17188/1262608
title: Materials Data on Ta3SiNi2 by Materials Project

description: Ta3Ni2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to four equivalent Ni and two equivalent Si atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) Ta–Ni bond lengths. Both Ta–Si bond lengths are 2.76 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Ta, three equivalent Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.63 Å. All Ni–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Ta and six equivalent Ni atoms to form face-sharing SiTa6Ni6 cuboctahedra.
DOI: 10.17188/1262609
title: Materials Data on Nb3Co3C by Materials Project

description: Nb3Co3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to six Co and two equivalent C atoms. There are a spread of Nb–Co bond distances ranging from 2.79–2.83 Å. Both Nb–C bond lengths are 2.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share edges with six equivalent CNb6 octahedra and faces with six equivalent CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded in a distorted q6 geometry to six equivalent Nb and six Co atoms. All Co–Co bond lengths are 2.48 Å. C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent CNb6 octahedra and edges with six equivalent CoNb6Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1262610
title: Materials Data on Pb5SO8 by Materials Project

description: Pb5SO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.34 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.48 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Pb–O bond lengths. In the fourth Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–3.03 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.49 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.60+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1262611
title: Materials Data on In2Ag2GeSe6 by Materials Project

description: Ag2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.58 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 2.71–2.85 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1262612
title: Materials Data on CeP3H8O7 by Materials Project

description: CeP3H8O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeP3H8O7 sheet oriented in the (0, 1, -1) direction. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.66 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H+0.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one P+2.33+, and one H+0.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P+2.33+ atom.
DOI: 10.17188/1262613
title: Materials Data on Sr2Cu2Ni(SO)2 by Materials Project

description: Sr2NiCu2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.14 Å. All Sr–O bond lengths are 2.59 Å. Ni2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.94 Å. 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 2.41 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Ni2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1262616
title: Materials Data on Sr3EuRhO6 by Materials Project

description: Sr3EuRhO6 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 2.59–2.78 Å. Eu3+ is bonded to six equivalent O2- atoms to form distorted EuO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Eu–O bond lengths are 2.38 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent EuO6 pentagonal pyramids. All Rh–O bond lengths are 2.10 Å. O2- is bonded to four equivalent Sr2+, one Eu3+, and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4EuRh octahedra. The corner-sharing octahedra tilt angles range from 0–64°.