cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187104
title: Materials Data on HfSi by Materials Project

description: HfSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.71–2.91 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Hf4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å.
DOI: 10.17188/1187109
title: Materials Data on RbAuC2 by Materials Project

description: RbAuC2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one rubidium molecule and one AuC2 ribbon oriented in the (0, 0, 1) direction. In the AuC2 ribbon, Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a linear geometry to one Au1- and one C atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1187110
title: Materials Data on NaAuC2 by Materials Project

description: NaAuC2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one sodium molecule and one AuC2 ribbon oriented in the (0, 0, 1) direction. In the AuC2 ribbon, Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a distorted linear geometry to one Au1- and one C atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1187111
title: Materials Data on KAuC2 by Materials Project

description: KAuC2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one potassium molecule and one AuC2 ribbon oriented in the (0, 0, 1) direction. In the AuC2 ribbon, Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a linear geometry to one Au1- and one C atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1187112
title: Materials Data on Nb2O5 by Materials Project

description: Nb2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1187113
title: Materials Data on Cu8SiSe6 by Materials Project

description: Cu8SiSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–3.05 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent SiSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.43–2.73 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four equivalent CuSe4 trigonal pyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.28 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to eight Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom.
DOI: 10.17188/1187114
title: Materials Data on LaYO3 by Materials Project

description: LaYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Y3+ atoms to form distorted corner-sharing OLa2Y2 trigonal pyramids.
DOI: 10.17188/1187115
title: Materials Data on HfV2 by Materials Project

description: HfV2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent V atoms. All Hf–Hf bond lengths are 3.17 Å. All Hf–V bond lengths are 3.03 Å. V is bonded to six equivalent Hf and six equivalent V atoms to form a mixture of edge, face, and corner-sharing VHf6V6 cuboctahedra. All V–V bond lengths are 2.59 Å.
DOI: 10.17188/1187116
title: Materials Data on Nb5(NiP)4 by Materials Project

description: Nb5(NiP)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.72 Å. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent P atoms. All Nb–P bond lengths are 2.65 Å. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to six Nb and three equivalent Ni atoms.
DOI: 10.17188/1187117
title: Materials Data on K2UTe3 by Materials Project

description: K2UTe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of K–Te bond distances ranging from 3.45–3.75 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (3.40 Å) and four longer (3.70 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with six KTe6 octahedra, edges with six KTe6 octahedra, and edges with six equivalent UTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are two shorter (3.45 Å) and four longer (3.49 Å) K–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with six KTe6 octahedra, edges with three equivalent UTe6 octahedra, and edges with nine KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (3.09 Å) and two longer (3.10 Å) U–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
DOI: 10.17188/1187118
title: Materials Data on Y(AlSi)2 by Materials Project

description: YAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded to six equivalent Si atoms to form distorted YSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent YSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Y–Si bond lengths are 2.97 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent YSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent YSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Y and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiY3Al4 pentagonal bipyramids.
DOI: 10.17188/1187119
title: Materials Data on Tb(AlSi)2 by Materials Project

description: TbAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Si atoms to form distorted TbSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent TbSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Tb–Si bond lengths are 2.98 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent TbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids.
DOI: 10.17188/1187120
title: Materials Data on Ba(CuSe)2 by Materials Project

description: BaCu2Se2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Ba–Se bond lengths are 3.40 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1187121
title: Materials Data on UIr3 by Materials Project

description: UIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Ir atoms to form a mixture of face and corner-sharing UIr12 cuboctahedra. All U–Ir bond lengths are 2.86 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent U atoms.
DOI: 10.17188/1187122
title: Materials Data on Mg(P2Rh3)2 by Materials Project

description: Mg(Rh3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Rh and six equivalent P atoms to form face-sharing MgP6Rh6 cuboctahedra. All Mg–Rh bond lengths are 2.95 Å. All Mg–P bond lengths are 2.91 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Mg and four P atoms. There are two shorter (2.33 Å) and two longer (2.49 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.47 Å) and one longer (2.48 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to two equivalent Mg and six Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Rh atoms.
DOI: 10.17188/1187123
title: Materials Data on Sr(Cu2As)2 by Materials Project

description: Sr(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent As3- atoms to form edge-sharing SrAs6 octahedra. All Sr–As bond lengths are 3.14 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.48 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.45 Å) and three longer (2.80 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Sr2+ and seven Cu1+ atoms.
DOI: 10.17188/1187124
title: Materials Data on Eu(Cu2As)2 by Materials Project

description: Eu(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent As3- atoms to form edge-sharing EuAs6 octahedra. All Eu–As bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.45 Å) and three longer (2.83 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Eu2+ and seven Cu1+ atoms.
DOI: 10.17188/1187125
title: Materials Data on YbSiAu by Materials Project

description: YbAuSi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Yb–Au bond lengths. There are two shorter (3.08 Å) and four longer (3.32 Å) Yb–Si bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. There are four shorter (3.11 Å) and two longer (3.26 Å) Yb–Au bond lengths. There are four shorter (3.00 Å) and two longer (3.19 Å) Yb–Si bond lengths. Au1+ is bonded in a 10-coordinate geometry to six Yb3+ and three equivalent Si4- atoms. There are two shorter (2.59 Å) and one longer (2.63 Å) Au–Si bond lengths. Si4- is bonded in a 3-coordinate geometry to six Yb3+, three equivalent Au1+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1187126
title: Materials Data on Ca2Al2O5 by Materials Project

description: Ca2Al2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.90–2.08 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two equivalent OCa4Al2 octahedra, corners with four equivalent OCa2Al2 tetrahedra, edges with two equivalent OCa4Al2 octahedra, and faces with four equivalent OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with eight equivalent OCa4Al2 octahedra and corners with two equivalent OCa2Al2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–83°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Al3+ atoms.
DOI: 10.17188/1187127
title: Materials Data on Sc6FeTe2 by Materials Project

description: Sc6FeTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Sc–Fe bond lengths are 2.62 Å. Both Sc–Te bond lengths are 3.04 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Sc–Fe bond length is 2.96 Å. All Sc–Te bond lengths are 3.07 Å. Fe is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1187128
title: Materials Data on Sc6NiTe2 by Materials Project

description: Sc6NiTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Te atoms. Both Sc–Ni bond lengths are 2.63 Å. Both Sc–Te bond lengths are 3.03 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four equivalent Te atoms. The Sc–Ni bond length is 3.05 Å. All Sc–Te bond lengths are 3.04 Å. Ni is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1187129
title: Materials Data on Nd2O3 by Materials Project

description: Nd2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Nd–O bond lengths are 2.41 Å. O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids.
DOI: 10.17188/1187131
title: Materials Data on Lu(SiRu)2 by Materials Project

description: LuRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.19 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.37 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1187133
title: Materials Data on YTiGe by Materials Project

description: YTiGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (2.98 Å) and one longer (3.15 Å) Y–Ge bond lengths. Ti is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ti–Ge bond lengths are 2.78 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ti atoms.
DOI: 10.17188/1187134
title: Materials Data on HfSiPt by Materials Project

description: HfPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Si atoms. There are a spread of Hf–Pt bond distances ranging from 2.98–3.11 Å. There are three shorter (2.75 Å) and two longer (2.85 Å) Hf–Si bond lengths. Pt is bonded in a 12-coordinate geometry to six equivalent Hf and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.48–2.58 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Pt atoms.
DOI: 10.17188/1187135
title: Materials Data on HfSiPd by Materials Project

description: HfPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent Si atoms. There are a spread of Hf–Pd bond distances ranging from 2.99–3.14 Å. There are a spread of Hf–Si bond distances ranging from 2.74–2.83 Å. Pd is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Pd, and four equivalent Si atoms. Both Pd–Pd bond lengths are 2.87 Å. There are a spread of Pd–Si bond distances ranging from 2.49–2.59 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Pd atoms.
DOI: 10.17188/1187136
title: Materials Data on NbSn2 by Materials Project

description: NbSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to two equivalent Nb and eight Sn atoms. Both Nb–Nb bond lengths are 2.87 Å. There are a spread of Nb–Sn bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Nb atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Nb atoms.
DOI: 10.17188/1187137
title: Materials Data on NaSr3SbO6 by Materials Project

description: Sr3NaSbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.43 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.95 Å. Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Sr2+, and one Sb5+ atom.
DOI: 10.17188/1187138
title: Materials Data on YCo4B by Materials Project

description: YCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Y–Co bond lengths are 2.90 Å. All Y–B bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.90 Å) and twelve longer (3.19 Å) Y–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Y, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.