cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190827
title: Materials Data on AgSb2F12 by Materials Project

description: Ag(SbF6)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ag(SbF6)2 sheet oriented in the (0, 0, 1) direction. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Ag–F bond distances ranging from 2.16–2.56 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1190828
title: Materials Data on KAsSe2 by Materials Project

description: KAsSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.76 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted corner-sharing KSe6 pentagonal pyramids. There are a spread of K–Se bond distances ranging from 3.49–3.66 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.76 Å. In the fourth K1+ site, K1+ is bonded to six Se2- atoms to form distorted corner-sharing KSe6 pentagonal pyramids. There are a spread of K–Se bond distances ranging from 3.49–3.66 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.49 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.49 Å) As–Se bond lengths. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two As3+ atoms. In the third Se2- site, Se2- is bonded to four K1+ and one As3+ atom to form distorted SeK4As square pyramids that share corners with five SeK4As square pyramids and edges with three SeK3As2 square pyramids. In the fourth Se2- site, Se2- is bonded to three K1+ and two As3+ atoms to form a mixture of distorted corner and edge-sharing SeK3As2 square pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one As3+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two As3+ atoms. In the seventh Se2- site, Se2- is bonded to four K1+ and one As3+ atom to form distorted SeK4As square pyramids that share corners with five SeK4As square pyramids and edges with three SeK3As2 square pyramids. In the eighth Se2- site, Se2- is bonded to three K1+ and two As3+ atoms to form a mixture of distorted corner and edge-sharing SeK3As2 square pyramids.
DOI: 10.17188/1190829
title: Materials Data on KNd(SO4)2 by Materials Project

description: KNd(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom.
DOI: 10.17188/1190831
title: Materials Data on NdTa7O19 by Materials Project

description: NdTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.66 Å) Nd–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.49 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms.
DOI: 10.17188/1190832
title: Materials Data on Y3Sc2Al3O12 by Materials Project

description: Y3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Y–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1190833
title: Materials Data on P4S3 by Materials Project

description: P4S3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules. there are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms.
DOI: 10.17188/1190834
title: Materials Data on Sr2Ga2S5 by Materials Project

description: Sr2Ga2S5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.33 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded to four Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SSr4Ga trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded to four Sr2+ and one Ga3+ atom to form distorted SSr4Ga trigonal bipyramids that share corners with seven SSr4Ga trigonal bipyramids and edges with six SSr3Ga2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sr2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SSr3Ga2 trigonal bipyramids.
DOI: 10.17188/1190835
title: Materials Data on Y5(Si7Os2)2 by Materials Project

description: Y5(Os2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.17 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. In the second Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.18 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.98–3.16 Å. In the third Y3+ site, Y3+ is bonded in a 4-coordinate geometry to six Os+1.75- and twelve Si+0.57- atoms. There are a spread of Y–Os bond distances ranging from 3.13–3.21 Å. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. There are two inequivalent Os+1.75- sites. In the first Os+1.75- site, Os+1.75- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.33–2.59 Å. In the second Os+1.75- site, Os+1.75- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.44 Å. There are seven inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.69 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to six Y3+, one Os+1.75-, and two Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to six Y3+ and two Si+0.57- atoms. The Si–Si bond length is 2.41 Å. In the fourth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fifth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Si–Si bond lengths. In the sixth Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. The Si–Si bond length is 2.68 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to two equivalent Y3+, three equivalent Os+1.75-, and four Si+0.57- atoms.
DOI: 10.17188/1190836
title: Materials Data on P4S3 by Materials Project

description: P4S3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetraphosphorus trisulfide molecules. there are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the second P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.12 Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms.
DOI: 10.17188/1190838
title: Materials Data on CaCuP2O7 by Materials Project

description: CaCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.92 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.28 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 CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.63 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 CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1190839
title: Materials Data on La2B4Rh5 by Materials Project

description: La2Rh5B4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to ten Rh and six equivalent B atoms. There are a spread of La–Rh bond distances ranging from 3.13–3.31 Å. There are two shorter (3.05 Å) and four longer (3.22 Å) La–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.14 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. B is bonded in a 5-coordinate geometry to three equivalent La and five Rh atoms.
DOI: 10.17188/1190840
title: Materials Data on Ho2Fe14B by Materials Project

description: Ho2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.19 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Ho–Fe bond distances ranging from 3.03–3.35 Å. The Ho–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Ho, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.73 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.06 Å. In the second Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo3Fe9 cuboctahedra, and faces with twelve FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Ho, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–B bond length is 2.06 Å. In the fourth Fe site, Fe is bonded to four Ho and eight Fe atoms to form a mixture of face and corner-sharing FeHo4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to two Ho and twelve Fe atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. B is bonded in a 6-coordinate geometry to one Ho and six Fe atoms.
DOI: 10.17188/1190841
title: Materials Data on Se by Materials Project

description: Se is alpha Selenium-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three selenium hexamer molecules. Se is bonded in a water-like geometry to two equivalent Se atoms. Both Se–Se bond lengths are 2.39 Å.
DOI: 10.17188/1190842
title: Materials Data on Nb12O29 by Materials Project

description: Nb12O29 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the fourth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.36 Å. In the fifth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.51 Å. In the sixth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms.
DOI: 10.17188/1190844
title: Materials Data on Tm2Ge2O7 by Materials Project

description: Tm2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent TmO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.21–2.53 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent TmO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ge4+ atom.
DOI: 10.17188/1190845
title: Materials Data on Zr3Al by Materials Project

description: Zr3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Al atoms to form ZrZr8Al4 cuboctahedra that share corners with twelve equivalent ZrZr8Al4 cuboctahedra, edges with eight equivalent AlZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Al4 cuboctahedra, faces with four equivalent AlZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Al4 cuboctahedra. All Zr–Zr bond lengths are 3.10 Å. All Zr–Al bond lengths are 3.10 Å. Al is bonded to twelve equivalent Zr atoms to form AlZr12 cuboctahedra that share corners with twelve equivalent AlZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Al4 cuboctahedra, faces with six equivalent AlZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Al4 cuboctahedra.