cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189287
title: Materials Data on HoAgSe2 by Materials Project

description: AgHoSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent HoSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ho–Se bond distances ranging from 2.85–2.90 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent HoSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–69°. There are a spread of Ag–Se bond distances ranging from 2.72–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeHo3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeHo3Ag2 trigonal bipyramids.
DOI: 10.17188/1189288
title: Materials Data on Yb(FeP3)4 by Materials Project

description: YbFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent P1- atoms to form YbP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All Yb–P bond lengths are 2.99 Å. Fe+2.50+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent YbP12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Fe–P bond lengths are 2.24 Å. P1- is bonded in a 2-coordinate geometry to one Yb2+, two equivalent Fe+2.50+, and two equivalent P1- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) P–P bond lengths.
DOI: 10.17188/1189289
title: Materials Data on O2 by Materials Project

description: O2 is alpha oxygen-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1189290
title: Materials Data on BaSiO3 by Materials Project

description: BaSiO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven SiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six shorter (2.81 Å) and six longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.85 Å) and three longer (1.89 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent SiO6 octahedra. All Si–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1189292
title: Materials Data on ErB6 by Materials Project

description: ErB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Er–B bond lengths are 3.00 Å. B is bonded in a 1-coordinate geometry to four equivalent Er and five equivalent B atoms. There is one shorter (1.62 Å) and four longer (1.74 Å) B–B bond length.
DOI: 10.17188/1189293
title: Materials Data on Er5Sb3 by Materials Project

description: Er5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.03–3.37 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Er–Sb bond lengths are 3.17 Å. Sb is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1189294
title: Materials Data on YAlPd by Materials Project

description: YPdAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five Pd and six equivalent Al atoms. There are four shorter (2.97 Å) and one longer (2.98 Å) Y–Pd bond lengths. There are two shorter (3.22 Å) and four longer (3.30 Å) Y–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Al atoms. All Pd–Al bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Al atoms. All Pd–Al bond lengths are 2.66 Å. Al is bonded in a 4-coordinate geometry to six equivalent Y and four Pd atoms.
DOI: 10.17188/1189295
title: Materials Data on Zr6FeSb2 by Materials Project

description: Zr6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Zr–Fe bond length is 3.14 Å. All Zr–Sb bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Zr–Fe bond lengths are 2.61 Å. Both Zr–Sb bond lengths are 3.05 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1189296
title: Materials Data on TbNi4B by Materials Project

description: TbNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tb–Ni bond lengths are 2.88 Å. All Tb–B bond lengths are 2.87 Å. In the second Tb site, Tb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 2.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.87 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Tb, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.
DOI: 10.17188/1189297
title: Materials Data on ErNi4B by Materials Project

description: ErNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Er–Ni bond lengths are 2.86 Å. All Er–B bond lengths are 2.85 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.
DOI: 10.17188/1189299
title: Materials Data on Zr6Sb2Pt by Materials Project

description: Zr6PtSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Pt and four equivalent Sb atoms. The Zr–Pt bond length is 3.19 Å. All Zr–Sb bond lengths are 3.03 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Sb atoms. Both Zr–Pt bond lengths are 2.72 Å. Both Zr–Sb bond lengths are 3.00 Å. Pt is bonded in a 9-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1189300
title: Materials Data on Pr2CdPd2 by Materials Project

description: Pr2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.97 Å) and four longer (3.12 Å) Pr–Pd bond lengths. All Pr–Cd bond lengths are 3.52 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Pr, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.83 Å. Both Pd–Cd bond lengths are 3.10 Å. Cd is bonded to eight equivalent Pr and four equivalent Pd atoms to form a mixture of face and corner-sharing CdPr8Pd4 cuboctahedra.
DOI: 10.17188/1189301
title: Materials Data on Sm2CdPd2 by Materials Project

description: Sm2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.92 Å) and four longer (3.06 Å) Sm–Pd bond lengths. All Sm–Cd bond lengths are 3.47 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Sm, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–Cd bond lengths are 3.06 Å. Cd is bonded to eight equivalent Sm and four equivalent Pd atoms to form a mixture of face and corner-sharing CdSm8Pd4 cuboctahedra.
DOI: 10.17188/1189302
title: Materials Data on Dy2CdPd2 by Materials Project

description: Dy2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.87 Å) and four longer (3.00 Å) Dy–Pd bond lengths. All Dy–Cd bond lengths are 3.42 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Dy, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–Cd bond lengths are 3.03 Å. Cd is bonded to eight equivalent Dy and four equivalent Pd atoms to form a mixture of face and corner-sharing CdDy8Pd4 cuboctahedra.
DOI: 10.17188/1189303
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1189304
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sn4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sn–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Sn4+ atoms to form a mixture of corner and edge-sharing OSn4 tetrahedra.
DOI: 10.17188/1189305
title: Materials Data on KAu5 by Materials Project

description: KAu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eighteen Au+0.20- atoms. There are six shorter (3.35 Å) and twelve longer (3.70 Å) K–Au bond lengths. There are two inequivalent Au+0.20- sites. In the first Au+0.20- site, Au+0.20- is bonded in a 3-coordinate geometry to three equivalent K1+ and six equivalent Au+0.20- atoms. All Au–Au bond lengths are 2.84 Å. In the second Au+0.20- site, Au+0.20- is bonded to four equivalent K1+ and eight Au+0.20- atoms to form a mixture of face, edge, and corner-sharing AuK4Au8 cuboctahedra. All Au–Au bond lengths are 2.90 Å.
DOI: 10.17188/1189306
title: Materials Data on ScN by Materials Project

description: ScN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Sc–N bond lengths are 2.42 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Sc3+ atoms.
DOI: 10.17188/1189307
title: Materials Data on ScAs by Materials Project

description: ScAs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Sc–As bond lengths are 2.94 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Sc3+ atoms.
DOI: 10.17188/1189308
title: Materials Data on ScSb by Materials Project

description: ScSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Sc–Sb bond lengths are 3.14 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Sc3+ atoms.
DOI: 10.17188/1189309
title: Materials Data on TbCuSe2 by Materials Project

description: TbCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven Se2- atoms to form distorted TbSe7 pentagonal bipyramids that share corners with four equivalent TbSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent TbSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Tb–Se bond distances ranging from 2.89–3.18 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with five equivalent TbSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent TbSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1189310
title: Materials Data on PrCo2B2C by Materials Project

description: PrCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Pr–C bond lengths are 2.61 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CPr4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Co–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Pr3+ and two equivalent B3- atoms to form distorted CPr4B2 octahedra that share corners with four equivalent CPr4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CPr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189311
title: Materials Data on PrB2Pt2C by Materials Project

description: PrPt2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Pr–C bond lengths are 2.74 Å. Pt is bonded to four equivalent B atoms to form a mixture of edge and corner-sharing PtB4 tetrahedra. All Pt–B bond lengths are 2.29 Å. B is bonded in a distorted single-bond geometry to four equivalent Pt and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent B atoms.
DOI: 10.17188/1189312
title: Materials Data on Ho2NiGe6 by Materials Project

description: Ho2NiGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ho–Ni bond lengths are 3.10 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.37 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.17 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.37 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.84 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Ni, and two equivalent Ge atoms.
DOI: 10.17188/1189313
title: Materials Data on SiPt2 by Materials Project

description: Pt2Si is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt2- is bonded to four equivalent Si4+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1189314
title: Materials Data on Ti2AlC by Materials Project

description: Ti2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.11 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.07 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra.
DOI: 10.17188/1189316
title: Materials Data on LaMg2Pd by Materials Project

description: LaMg2Pd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Mg–Pd bond lengths. La is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are one shorter (2.99 Å) and two longer (3.14 Å) La–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent La atoms.
DOI: 10.17188/1189318
title: Materials Data on P by Materials Project

description: P is alpha As structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. P is bonded in a 6-coordinate geometry to six equivalent P atoms. There are three shorter (2.31 Å) and three longer (2.81 Å) P–P bond lengths.
DOI: 10.17188/1189319
title: Materials Data on Ba2HoTaO6 by Materials Project

description: Ba2HoTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent HoO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.14 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. All Ho–O bond lengths are 2.25 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ho3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Ta5+ atom.
DOI: 10.17188/1189320
title: Materials Data on Ba2HoTaO6 by Materials Project

description: Ba2HoTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent HoO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.01 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.25 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Ta5+ atom.