cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197411
title: Materials Data on In6Ge2PtO9 by Materials Project

description: PtIn6Ge2O9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2- is bonded to six equivalent In2+ atoms to form PtIn6 octahedra that share corners with six equivalent OIn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–In bond lengths are 2.67 Å. In2+ is bonded in a 6-coordinate geometry to one Pt2- and five O2- atoms. There are four shorter (2.35 Å) and one longer (2.45 Å) In–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent In2+ atoms to form OIn6 octahedra that share corners with six equivalent PtIn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In2+ and one Ge4+ atom.
DOI: 10.17188/1197412
title: Materials Data on Gd(GeRh)2 by Materials Project

description: Gd(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Gd–Rh bond lengths are 3.34 Å. All Gd–Ge bond lengths are 3.21 Å. Rh is bonded to four equivalent Gd and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing RhGd4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1197413
title: Materials Data on DyCuSn by Materials Project

description: DyCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.94 Å) and three longer (3.50 Å) Dy–Cu bond lengths. There are three shorter (3.11 Å) and three longer (3.28 Å) Dy–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Sn atoms. There are three shorter (2.70 Å) and one longer (3.00 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Cu atoms.
DOI: 10.17188/1197414
title: Materials Data on In6TeO12 by Materials Project

description: In6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.11–2.72 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In3+ and one Te6+ atom.
DOI: 10.17188/1197415
title: Materials Data on HfFeGe by Materials Project

description: HfFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (2.91 Å) and four longer (3.01 Å) Hf–Fe bond lengths. There are four shorter (2.71 Å) and one longer (2.72 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Fe, and four Ge atoms. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Hf and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Fe atoms.
DOI: 10.17188/1197416
title: Materials Data on Si3Ru2 by Materials Project

description: Ru2Si3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.54 Å. In the second Ru2+ site, Ru2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing RuSi6 octahedra. There are a spread of Ru–Si bond distances ranging from 2.33–2.48 Å. In the third Ru2+ site, Ru2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.39–2.75 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to four Ru2+ atoms. In the second Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to five Ru2+ atoms. In the third Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to five Ru2+ atoms.
DOI: 10.17188/1197417
title: Materials Data on Dy2Cu(GeO3)4 by Materials Project

description: Dy2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.59 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cu2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cu2+, and one Ge4+ atom.
DOI: 10.17188/1197418
title: Materials Data on UNi4Sn by Materials Project

description: UNi4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Sn atoms. All U–Ni bond lengths are 2.91 Å. All U–Sn bond lengths are 3.04 Å. Ni is bonded to three equivalent U, six equivalent Ni, and three equivalent Sn atoms to form a mixture of edge, face, and corner-sharing NiU3Ni6Sn3 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.91 Å. Sn is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Ni atoms.
DOI: 10.17188/1197419
title: Materials Data on KIn5S8 by Materials Project

description: KIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.32 Å) and four longer (3.78 Å) K–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.80 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.65 Å) and two longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms.
DOI: 10.6084/m9.figshare.3502445.v20
title: The Infant Gut Dataset

description: The archive file contains the merged anvi'o profile, and the contigs database for the Infant Gut data from Sharon et al. that is suitable to analyze with anvi'o v7 or later.<br>Please see http://merenlab.org/tutorials/infant-gut/ for details.
DOI: 10.17188/1197420
title: Materials Data on BaTm2CuO5 by Materials Project

description: Tm2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.28 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.24–2.36 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one TmO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Tm–O bond distances ranging from 2.26–2.36 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tm3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Cu2+ atom.
DOI: 10.17188/1197421
title: Materials Data on Co2P by Materials Project

description: Co2P is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are a spread of Co–P bond distances ranging from 2.26–2.54 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.
DOI: 10.17188/1197422
title: Materials Data on TbCoSi by Materials Project

description: TbCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.13 Å. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.35–2.50 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Tb3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1197424
title: Materials Data on Cr3AsN by Materials Project

description: Cr3AsN crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted bent 150 degrees geometry to two equivalent As3- and two equivalent N3- atoms. Both Cr–As bond lengths are 2.42 Å. Both Cr–N bond lengths are 1.95 Å. In the second Cr2+ site, Cr2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Cr–As bond lengths are 2.67 Å. Both Cr–N bond lengths are 1.98 Å. As3- is bonded in a 12-coordinate geometry to eight Cr2+ atoms. N3- is bonded to six Cr2+ atoms to form corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.
DOI: 10.17188/1197425
title: Materials Data on Zr2Ag by Materials Project

description: AgZr2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two AgZr2 sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 12-coordinate geometry to four equivalent Ag atoms. All Zr–Ag bond lengths are 3.05 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1197426
title: Materials Data on Co2As by Materials Project

description: Co2As crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. All Co–As bond lengths are 2.65 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Co–As bond lengths are 2.26 Å. As3- is bonded in a 3-coordinate geometry to nine Co+1.50+ atoms.
DOI: 10.17188/1197427
title: Materials Data on V3Sn by Materials Project

description: V3Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Sn atoms to form distorted VV8Sn4 cuboctahedra that share corners with four equivalent SnV12 cuboctahedra, corners with fourteen VV8Sn4 cuboctahedra, edges with six equivalent SnV12 cuboctahedra, edges with twelve VV8Sn4 cuboctahedra, faces with four equivalent SnV12 cuboctahedra, and faces with sixteen VV8Sn4 cuboctahedra. There are a spread of V–V bond distances ranging from 2.53–3.12 Å. There are two shorter (2.83 Å) and two longer (2.89 Å) V–Sn bond lengths. In the second V site, V is bonded to eight equivalent V and four equivalent Sn atoms to form distorted VV8Sn4 cuboctahedra that share corners with four equivalent SnV12 cuboctahedra, corners with fourteen VV8Sn4 cuboctahedra, edges with six equivalent SnV12 cuboctahedra, edges with twelve equivalent VV8Sn4 cuboctahedra, faces with four equivalent SnV12 cuboctahedra, and faces with sixteen VV8Sn4 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.89 Å) V–Sn bond lengths. Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share corners with six equivalent SnV12 cuboctahedra, corners with twelve VV8Sn4 cuboctahedra, edges with eighteen VV8Sn4 cuboctahedra, faces with eight equivalent SnV12 cuboctahedra, and faces with twelve VV8Sn4 cuboctahedra.
DOI: 10.17188/1197428
title: Materials Data on NaSbO3 by Materials Project

description: NaSbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.74 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra.
DOI: 10.17188/1197429
title: Materials Data on Rb2RhF6 by Materials Project

description: Rb2RhF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent RhF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Rb–F bond distances ranging from 3.03–3.16 Å. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Rh–F bond lengths are 1.96 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Rh4+ atom.
DOI: 10.17188/1197430
title: Materials Data on Ba2Y(CuO2)3 by Materials Project

description: YBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (2.91 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.43 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.79 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.
DOI: 10.17188/1197431
title: Materials Data on In2S3 by Materials Project

description: In2S3 is beta indium sulfide structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are two shorter (2.51 Å) and two longer (2.52 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are two shorter (2.56 Å) and four longer (2.70 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms.
DOI: 10.17188/1197432
title: Materials Data on CePd5 by Materials Project

description: CePd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.08 Å) and twelve longer (3.50 Å) Ce–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdCe4Pd8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.74 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.
DOI: 10.17188/1197437
title: Materials Data on MnHg by Materials Project

description: MnHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Mn–Hg bond lengths are 2.88 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1197438
title: Materials Data on LaLuO3 by Materials Project

description: LaLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Lu–O bond distances ranging from 2.20–2.23 Å. La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent La3+ atoms to form distorted corner-sharing OLa2Lu2 tetrahedra.
DOI: 10.17188/1197439
title: Materials Data on MnCu2Sn by Materials Project

description: Cu2MnSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Sn atoms. All Mn–Cu bond lengths are 2.70 Å. All Mn–Sn bond lengths are 3.12 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.70 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight equivalent Cu atoms.
DOI: 10.17188/1197440
title: Materials Data on HoSiIr by Materials Project

description: HoIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Ho–Ir bond distances ranging from 2.99–3.28 Å. There are a spread of Ho–Si bond distances ranging from 2.94–3.00 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.48–2.58 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Ir atoms.
DOI: 10.17188/1197441
title: Materials Data on CeSiBO5 by Materials Project

description: CeBSiO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.75 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom.