cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195207
title: Materials Data on Sr2EuCu3(PbO4)2 by Materials Project

description: Sr2EuCu3(PbO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.78 Å. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.48 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.32 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.18 Å) and four longer (2.72 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with nine OSr2Eu2Cu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr2Eu2Cu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with four equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 21–52°.
DOI: 10.17188/1195208
title: Materials Data on TlInS2 by Materials Project

description: TlInS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.23 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted corner, edge, and face-sharing STl3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
DOI: 10.17188/1195209
title: Materials Data on ErGeRh by Materials Project

description: ErRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Er–Rh bond distances ranging from 3.00–3.33 Å. There are three shorter (3.00 Å) and two longer (3.01 Å) Er–Ge bond lengths. Rh is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.62 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Rh atoms.
DOI: 10.17188/1195210
title: Materials Data on La(NiAs)2 by Materials Project

description: LaNi2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.22 Å) and four longer (3.23 Å) La–As bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.41 Å) and one longer (2.43 Å) Ni–As bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.46 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Ni+1.50+ atoms.
DOI: 10.17188/1195211
title: Materials Data on Pu(SiPd)2 by Materials Project

description: Pu(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu4+ is bonded to eight equivalent Si4- atoms to form PuSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent PuSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent PuSi8 hexagonal bipyramids. All Pu–Si bond lengths are 3.08 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent PuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pu4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.30 Å.
DOI: 10.17188/1195212
title: Materials Data on U(Ni2P)2 by Materials Project

description: U(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. U is bonded to twelve equivalent Ni and six equivalent P atoms to form distorted face-sharing UNi12P6 octahedra. There are eight shorter (3.07 Å) and four longer (3.09 Å) U–Ni bond lengths. There are two shorter (2.80 Å) and four longer (2.83 Å) U–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent U and three equivalent P atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Ni atoms.
DOI: 10.17188/1195213
title: Materials Data on LiFeP by Materials Project

description: LiFeP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are one shorter (2.61 Å) and four longer (2.74 Å) Li–P bond lengths. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.21 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1195214
title: Materials Data on InP3 by Materials Project

description: InP3 is Ilmenite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. In1+ is bonded to six equivalent P+0.33- atoms to form distorted InP6 pentagonal pyramids that share corners with six equivalent InP6 pentagonal pyramids, corners with six equivalent PIn2P2 trigonal pyramids, and edges with three equivalent PIn2P2 trigonal pyramids. There are three shorter (2.67 Å) and three longer (2.96 Å) In–P bond lengths. P+0.33- is bonded to two equivalent In1+ and two equivalent P+0.33- atoms to form distorted PIn2P2 trigonal pyramids that share corners with two equivalent InP6 pentagonal pyramids, corners with eight equivalent PIn2P2 trigonal pyramids, an edgeedge with one InP6 pentagonal pyramid, and edges with two equivalent PIn2P2 trigonal pyramids. Both P–P bond lengths are 2.22 Å.
DOI: 10.17188/1195215
title: Materials Data on CeBPt4 by Materials Project

description: CePt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Ce–Pt bond lengths are 3.15 Å. All Ce–B bond lengths are 3.16 Å. In the second Ce3+ site, Ce3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All Ce–Pt bond lengths are 3.16 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Ce3+ and nine Pt atoms. There are six shorter (2.81 Å) and three longer (3.16 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in a distorted L-shaped geometry to two equivalent Ce3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.21 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and six equivalent Pt atoms.
DOI: 10.17188/1195216
title: Materials Data on TbGe2Pt by Materials Project

description: TbPtGe2 crystallizes in the orthorhombic Immm 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 six equivalent Pt and eight Ge atoms. There are four shorter (3.22 Å) and two longer (3.30 Å) Tb–Pt bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.02–3.07 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Tb–Pt bond lengths are 3.28 Å. There are a spread of Tb–Ge bond distances ranging from 3.26–3.44 Å. Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.66 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.43 Å.
DOI: 10.17188/1195217
title: Materials Data on NpSb by Materials Project

description: NpSb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Np–Sb bond lengths are 3.24 Å. Sb3- is bonded in a distorted body-centered cubic geometry to eight equivalent Np3+ atoms.
DOI: 10.17188/1195218
title: Materials Data on GdAlPd by Materials Project

description: GdPdAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five Pd and six equivalent Al atoms. All Gd–Pd bond lengths are 2.99 Å. There are two shorter (3.24 Å) and four longer (3.33 Å) Gd–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Al atoms. All Pd–Al bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Al atoms. All Pd–Al bond lengths are 2.81 Å. Al is bonded in a 4-coordinate geometry to six equivalent Gd and four Pd atoms.
DOI: 10.17188/1195219
title: Materials Data on ZrMnGe by Materials Project

description: ZrMnGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.78–2.83 Å. Mn is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.50–2.61 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Mn atoms.
DOI: 10.17188/1195220
title: Materials Data on V3Ir by Materials Project

description: V3Ir crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Ir atoms. Both V–V bond lengths are 2.39 Å. All V–Ir bond lengths are 2.68 Å. Ir is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing IrV12 cuboctahedra.
DOI: 10.17188/1195221
title: Materials Data on GePt2 by Materials Project

description: Pt2Ge crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge4+ atoms. There are one shorter (2.58 Å) and four longer (2.77 Å) Pt–Ge bond lengths. In the second Pt2- site, Pt2- is bonded to four Ge4+ atoms to form a mixture of distorted edge and corner-sharing PtGe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.61 Å) Pt–Ge bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms.
DOI: 10.17188/1195222
title: Materials Data on Li3Ce5Ge4 by Materials Project

description: Li3Ce5Ge4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted L-shaped geometry to two equivalent Ce and two equivalent Ge atoms. Both Li–Ce bond lengths are 3.22 Å. Both Li–Ge bond lengths are 2.60 Å. In the second Li site, Li is bonded in a distorted L-shaped geometry to two equivalent Li, two equivalent Ce, and two equivalent Ge atoms. Both Li–Li bond lengths are 2.71 Å. Both Li–Ce bond lengths are 3.45 Å. Both Li–Ge bond lengths are 2.59 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four Ce atoms. There are two shorter (3.35 Å) and two longer (3.58 Å) Li–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Li, two equivalent Ce, and four equivalent Ge atoms. Both Ce–Ce bond lengths are 2.81 Å. All Ce–Ge bond lengths are 3.06 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to eight Ge atoms. There are four shorter (3.05 Å) and four longer (3.29 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 4-coordinate geometry to four Li, two equivalent Ce, and two equivalent Ge atoms. Both Ce–Ge bond lengths are 3.46 Å. In the fourth Ce site, Ce is bonded in a 4-coordinate geometry to eight Ge atoms. There are four shorter (3.04 Å) and four longer (3.28 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Li and four equivalent Ge atoms. All Ce–Ge bond lengths are 3.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, seven Ce, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two Ge atoms. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1195223
title: Materials Data on DyGa2 by Materials Project

description: DyGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing DyGa12 cuboctahedra. All Dy–Ga bond lengths are 3.19 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.44 Å.
DOI: 10.17188/1195224
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1195225
title: Materials Data on Na5OsO6 by Materials Project

description: Na5OsO6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.31 Å) and two longer (2.80 Å) Na–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.90 Å) and four longer (1.94 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Os7+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Os7+ atom to form a mixture of distorted corner and edge-sharing ONa5Os octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1195226
title: Materials Data on GdTiGe by Materials Project

description: GdTiGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.01 Å) and one longer (3.22 Å) Gd–Ge bond lengths. Ti is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ti–Ge bond lengths are 2.77 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Ti atoms.
DOI: 10.17188/1195227
title: Materials Data on Eu by Materials Project

description: Eu is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Eu–Eu bond lengths are 4.02 Å.
DOI: 10.17188/1195228
title: Materials Data on LaCuO2 by Materials Project

description: CuLaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing LaO6 octahedra. All La–O bond lengths are 2.45 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent La3+ and one Cu1+ atom to form a mixture of edge and corner-sharing OLa3Cu tetrahedra.
DOI: 10.17188/1195229
title: Materials Data on SrIn2 by Materials Project

description: SrIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent In atoms. There are six shorter (3.38 Å) and six longer (3.80 Å) Sr–In bond lengths. In is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent In atoms. There are three shorter (3.03 Å) and one longer (3.33 Å) In–In bond lengths.
DOI: 10.17188/1195230
title: Materials Data on TbMn2 by Materials Project

description: TbMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Mn atoms. All Tb–Tb bond lengths are 3.14 Å. All Tb–Mn bond lengths are 3.01 Å. Mn is bonded to six equivalent Tb and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnTb6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.57 Å.
DOI: 10.17188/1195231
title: Materials Data on USe2 by Materials Project

description: USe2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.22 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five equivalent U4+ atoms.
DOI: 10.17188/1195232
title: Materials Data on Pb2O3 by Materials Project

description: Pb2O3 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Pb–O bond distances ranging from 2.15–2.26 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Pb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Pb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pb3+ atoms.
DOI: 10.17188/1195233
title: Materials Data on CaPbO3 by Materials Project

description: CaPbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.99 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Pb–O bond distances ranging from 2.20–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pb4+ atoms to form distorted corner-sharing OCa2Pb2 trigonal pyramids.
DOI: 10.17188/1195234
title: Materials Data on FeAs2 by Materials Project

description: FeAs2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent As+1.50- atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.36 Å) and four longer (2.39 Å) Fe–As bond lengths. As+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1195235
title: Materials Data on Yb(As2Rh3)2 by Materials Project

description: Yb(Rh3As2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded to six equivalent Rh and six equivalent As atoms to form face-sharing YbAs6Rh6 cuboctahedra. All Yb–Rh bond lengths are 3.15 Å. All Yb–As bond lengths are 3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.55 Å) and four longer (2.59 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Yb and four As atoms. There are two shorter (2.45 Å) and two longer (2.55 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Yb and six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Rh atoms.