cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287594
title: Materials Data on BaH6C4O7 by Materials Project

description: BaH6(CO2)3CO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two formaldehyde molecules and one BaH6(CO2)3 ribbon oriented in the (1, 0, 1) direction. In the BaH6(CO2)3 ribbon, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+1.50+ atom.
DOI: 10.17188/1287595
title: Materials Data on K2P2H2O7 by Materials Project

description: K2H2P2O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules and one K2P2HO7 ribbon oriented in the (0, 1, 1) direction. In the K2P2HO7 ribbon, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one P5+ and three O2- atoms. The K–P bond length is 2.31 Å. There are a spread of K–O bond distances ranging from 2.36–2.60 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.43–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.01–2.01 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.15 Å) and one longer (1.74 Å) P–O bond length. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.21 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1287596
title: Materials Data on K4CuP6(H4O11)2 by Materials Project

description: K4CuP6(H4O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.01 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.74–3.16 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.36 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1287597
title: Materials Data on Cs2HgO2 by Materials Project

description: Cs2HgO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing CsO5 square pyramids. There are one shorter (2.92 Å) and four longer (3.24 Å) Cs–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.00 Å. O2- is bonded to five equivalent Cs1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OCs5Hg octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1287598
title: Materials Data on Re5H4(CO)20 by Materials Project

description: Re5H4(CO)20 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eighty formaldehyde molecules and four Re5H4 clusters. In each Re5H4 cluster, there are five inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Re–H bond lengths are 1.85 Å. In the second Re4+ site, Re4+ is bonded in a 4-coordinate geometry to two H1+ atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Re–H bond length. In the third Re4+ site, Re4+ is bonded in a single-bond geometry to one H1+ atom. The Re–H bond length is 1.84 Å. In the fourth Re4+ site, Re4+ is bonded in a single-bond geometry to one H1+ atom. The Re–H bond length is 1.84 Å. In the fifth Re4+ site, Re4+ is bonded in a 4-coordinate geometry to two H1+ atoms. Both Re–H bond lengths are 1.85 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re4+ atoms. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re4+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re4+ atoms. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re4+ atoms.
DOI: 10.17188/1287599
title: Materials Data on La2SeO2 by Materials Project

description: La2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.15 Å. There are one shorter (2.41 Å) and three longer (2.45 Å) La–O bond lengths. Se2- is bonded to six equivalent La3+ atoms to form distorted SeLa6 octahedra that share corners with twelve equivalent OLa4 tetrahedra, edges with six equivalent SeLa6 octahedra, and edges with six equivalent OLa4 tetrahedra. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with six equivalent SeLa6 octahedra, corners with six equivalent OLa4 tetrahedra, edges with three equivalent SeLa6 octahedra, and edges with three equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°.
DOI: 10.17188/1287600
title: Materials Data on KAlH6(OF3)2 by Materials Project

description: K(H3O)2AlF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six equivalent F1- atoms. Both K–O bond lengths are 2.99 Å. All K–F bond lengths are 2.75 Å. Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.84 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.43 Å. O2- is bonded in a trigonal non-coplanar geometry to one K1+ and three equivalent H1+ atoms. F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one H1+ atom.
DOI: 10.17188/1287601
title: Materials Data on Nb5N6 by Materials Project

description: Nb5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.60+ sites. In the first Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. All Nb–N bond lengths are 2.16 Å. In the second Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.20 Å) and two longer (2.21 Å) Nb–N bond lengths. N3- is bonded to five Nb+3.60+ atoms to form a mixture of corner, edge, and face-sharing NNb5 square pyramids.
DOI: 10.17188/1287602
title: Materials Data on LaP3H3O10 by Materials Project

description: LaP3H3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3H3O10 sheet oriented in the (0, 1, 0) direction. La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.56 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one La2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom.
DOI: 10.17188/1287603
title: Materials Data on Sb2S19F12 by Materials Project

description: (SbF6)2(S)19 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of seventy-six hydrogen sulfide molecules and eight SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to 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 single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1287604
title: Materials Data on NaLiP2(H4O5)2 by Materials Project

description: Na2Li3P6(HO2)12Na(H2O)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of six sodium;hexahydrate molecules and one Na2Li3P6(HO2)12 framework. In the Na2Li3P6(HO2)12 framework, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.42 Å) and three longer (2.52 Å) Na–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There is two shorter (1.96 Å) and two longer (1.99 Å) Li–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms.
DOI: 10.17188/1287606
title: Materials Data on Sr2Zn(HO)6 by Materials Project

description: Sr2Zn(HO3)2(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules and one Sr2Zn(HO3)2 sheet oriented in the (-1, 0, 2) direction. In the Sr2Zn(HO3)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. Zn2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one O2- atom. The O–O bond length is 1.54 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Zn2+, and one O2- atom.
DOI: 10.17188/1287607
title: Materials Data on K6BiH3(Cl2F)4 by Materials Project

description: K6BiH3(Cl2F)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share edges with two equivalent BiCl6 octahedra and edges with four equivalent KCl6 octahedra. There are two shorter (3.09 Å) and four longer (3.31 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six Cl1- and two equivalent F1- atoms. There are two shorter (3.25 Å) and four longer (3.35 Å) K–Cl bond lengths. Both K–F bond lengths are 2.73 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share edges with six equivalent KCl6 octahedra. All Bi–Cl bond lengths are 2.74 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted ClK6 octahedra that share corners with three equivalent ClK6 octahedra, corners with six equivalent ClK4Bi square pyramids, edges with nine equivalent ClK4Bi square pyramids, and a faceface with one ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi square pyramids that share corners with two equivalent ClK6 octahedra, corners with seven equivalent ClK4Bi square pyramids, edges with three equivalent ClK6 octahedra, and edges with five equivalent ClK4Bi square pyramids. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.
DOI: 10.17188/1287608
title: Materials Data on Ho by Materials Project

description: Ho is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Ho atoms. All Ho–Ho bond lengths are 3.45 Å.
DOI: 10.17188/1287609
title: Materials Data on CuAgO2 by Materials Project

description: AgCuO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgCuO2 sheets oriented in the (1, 0, 0) direction. Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.17 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1287610
title: Materials Data on NdBO3 by Materials Project

description: NdBO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.71 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom.
DOI: 10.17188/1287611
title: Materials Data on PrMgGa by Materials Project

description: MgPrGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.91 Å) and two longer (2.92 Å) Mg–Ga bond lengths. Pr is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.18 Å) and four longer (3.21 Å) Pr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Pr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.
DOI: 10.17188/1287612
title: Materials Data on NaRuO2 by Materials Project

description: NaRuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.39 Å. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ru–O bond lengths are 2.11 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ru3+ atoms to form a mixture of corner and edge-sharing ONa3Ru3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1287613
title: Materials Data on Ho2InPd2 by Materials Project

description: Ho2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.85 Å) and four longer (2.99 Å) Ho–Pd bond lengths. All Ho–In bond lengths are 3.40 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ho, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.80 Å. Both Pd–In bond lengths are 3.04 Å. In is bonded to eight equivalent Ho and four equivalent Pd atoms to form a mixture of corner and face-sharing InHo8Pd4 cuboctahedra.