cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197079
title: Materials Data on Ce5Ge2Ru by Materials Project

description: Ce5RuGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ru and three equivalent Ge atoms. There are one shorter (2.74 Å) and one longer (3.07 Å) Ce–Ru bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.21–3.33 Å. In the second Ce site, Ce is bonded to one Ru and four equivalent Ge atoms to form distorted edge-sharing CeGe4Ru square pyramids. The Ce–Ru bond length is 3.11 Å. There are two shorter (3.05 Å) and two longer (3.07 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.70 Å. There are two shorter (3.12 Å) and two longer (3.16 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.82 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) Ce–Ge bond lengths. Ru is bonded in a 7-coordinate geometry to seven Ce atoms. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1197080
title: Materials Data on Sr8CaCu4(ReO8)3 by Materials Project

description: Sr8CaCu4(ReO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ReO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.18 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.91 Å) Re–O bond length. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.07 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent ReO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.13 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+, one Ca2+, and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re7+, and one Cu+2.25+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted face and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1197081
title: Materials Data on BaNiN by Materials Project

description: BaNiN is Potassium Silver Cyanide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form distorted corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.77–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.02 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Ni–N bond length. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Ni1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second N3- site, N3- is bonded to four Ba2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.
DOI: 10.17188/1197082
title: Materials Data on Ta11(FeSe4)2 by Materials Project

description: Ta11Fe2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.47 Å. There are one shorter (2.56 Å) and two longer (2.77 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.92 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.57 Å. There are two shorter (2.71 Å) and one longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.90 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.75 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.50 Å. There are one shorter (2.63 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Fe and two equivalent Se atoms. Both Ta–Fe bond lengths are 2.75 Å. Both Ta–Se bond lengths are 2.73 Å. Fe is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1197097
title: Materials Data on Tl5Se3 by Materials Project

description: Tl5Se3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.56 Å. In the second Tl1+ site, Tl1+ is bonded to six Se+1.67- atoms to form corner-sharing TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are one shorter (3.17 Å) and five longer (3.24 Å) Tl–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.
DOI: 10.17188/1197098
title: Materials Data on Sm5Ga3 by Materials Project

description: Ga3Sm5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.34 Å. In the second Sm site, Sm is bonded to five Ga atoms to form distorted corner-sharing SmGa5 square pyramids. There are one shorter (3.11 Å) and four longer (3.12 Å) Sm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Sm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Ga–Ga bond length is 2.65 Å.
DOI: 10.17188/1197099
title: Materials Data on Hf3(NbGe2)2 by Materials Project

description: Hf3(NbGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.80–3.01 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.71–2.83 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf, four equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Hf, three equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.
DOI: 10.17188/1197100
title: Materials Data on HfGa2Co by Materials Project

description: HfCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.66 Å. There are four shorter (2.93 Å) and four longer (3.02 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.87 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.33 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.72 Å) and one longer (3.06 Å) Hf–Co bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.79–3.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.44–2.61 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.58 Å. In the third Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Hf, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–3.11 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.84 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and four Ga atoms.
DOI: 10.17188/1197101
title: Materials Data on YSi3Ni5 by Materials Project

description: YNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent YSi6 pentagonal pyramids. There are a spread of Y–Si bond distances ranging from 2.92–2.95 Å. There are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.42 Å) Ni–Si bond lengths. In the second Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one YSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.47 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.35 Å. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.39 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms.
DOI: 10.17188/1197102
title: Materials Data on TiFeSi2 by Materials Project

description: TiFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.87–3.00 Å. There are a spread of Ti–Si bond distances ranging from 2.58–2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.83–2.92 Å. There are a spread of Ti–Si bond distances ranging from 2.55–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Ti, one Fe, and six Si atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.45 Å. In the second Fe site, Fe is bonded to four Ti, two equivalent Fe, and six Si atoms to form a mixture of distorted face and edge-sharing FeTi4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.34–2.39 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Ti and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Ti, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.38 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Ti and four Fe atoms.
DOI: 10.17188/1197103
title: Materials Data on Nb3(Fe10B3)2 by Materials Project

description: Nb3(Fe10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Nb–Fe bond lengths are 2.50 Å. In the second Nb site, Nb is bonded in a distorted cuboctahedral geometry to twelve equivalent Fe atoms. All Nb–Fe bond lengths are 2.63 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Nb and two equivalent B atoms. Both Fe–B bond lengths are 2.13 Å. In the second Fe site, Fe is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing FeNbB3 tetrahedra. All Fe–B bond lengths are 2.13 Å. B is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1197104
title: Materials Data on CeZn(BO2)5 by Materials Project

description: CeZn(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.98 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.38 Å. There are five 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 1.35–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth 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 1.37–1.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one Zn2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one Zn2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms.
DOI: 10.17188/1197105
title: Materials Data on DyAg by Materials Project

description: DyAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Dy–Ag bond lengths are 3.16 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1197106
title: Materials Data on ThInCu5 by Materials Project

description: ThCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Th–Cu bond distances ranging from 2.94–3.37 Å. There are a spread of Th–In bond distances ranging from 3.32–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th, four Cu, and three equivalent In atoms. There are one shorter (2.56 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are one shorter (2.66 Å) and two longer (3.06 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, five Cu, and one In atom. The Cu–In bond length is 2.82 Å. In is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.
DOI: 10.17188/1197107
title: Materials Data on Eu(Ni5P3)2 by Materials Project

description: Eu(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Eu2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Eu–P bond distances ranging from 3.19–3.56 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Ni–P bond distances ranging from 2.32–2.48 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.34 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.29 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Eu2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Eu2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to one Eu2+ and eight Ni+1.60+ atoms.
DOI: 10.17188/1197108
title: Materials Data on Ge2Pt3 by Materials Project

description: Ge2Pt3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.69 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.59–2.67 Å. In the third Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.65 Å. In the fourth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.58–2.71 Å. There are three inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Ge3+ site, Ge3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the third Ge3+ site, Ge3+ is bonded in a body-centered cubic geometry to eight Pt2- atoms.