cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263010
title: Materials Data on USb2Au by Materials Project

description: UAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded to four equivalent Au1- and eight Sb+2.50- atoms to form USb8Au4 cuboctahedra that share corners with four equivalent USb8Au4 cuboctahedra, edges with eight equivalent USb8Au4 cuboctahedra, edges with eight equivalent AuU4Sb4Au4 cuboctahedra, faces with four equivalent USb8Au4 cuboctahedra, and faces with four equivalent AuU4Sb4Au4 cuboctahedra. All U–Au bond lengths are 3.35 Å. There are four shorter (3.17 Å) and four longer (3.28 Å) U–Sb bond lengths. Au1- is bonded to four equivalent U6+, four equivalent Au1-, and four equivalent Sb+2.50- atoms to form distorted AuU4Sb4Au4 cuboctahedra that share corners with four equivalent AuU4Sb4Au4 cuboctahedra, edges with eight equivalent USb8Au4 cuboctahedra, faces with four equivalent USb8Au4 cuboctahedra, and faces with eight equivalent AuU4Sb4Au4 cuboctahedra. All Au–Au bond lengths are 3.12 Å. All Au–Sb bond lengths are 2.94 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Au1- atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.12 Å.
DOI: 10.17188/1263011
title: Materials Data on LaNiSnH by Materials Project

description: LaNiSnH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 3-coordinate geometry to six equivalent Sn and three equivalent H atoms. There are a spread of La–Sn bond distances ranging from 3.31–3.46 Å. There are one shorter (2.37 Å) and two longer (2.48 Å) La–H bond lengths. Ni is bonded in a single-bond geometry to four equivalent Sn and one H atom. There are a spread of Ni–Sn bond distances ranging from 2.68–3.07 Å. The Ni–H bond length is 1.60 Å. Sn is bonded in a 12-coordinate geometry to six equivalent La and four equivalent Ni atoms. H is bonded to three equivalent La and one Ni atom to form a mixture of edge and corner-sharing HLa3Ni tetrahedra.
DOI: 10.17188/1263012
title: Materials Data on PrNiSnH by Materials Project

description: PrNiSnH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to six equivalent Sn and three equivalent H atoms. There are a spread of Pr–Sn bond distances ranging from 3.27–3.42 Å. There are one shorter (2.33 Å) and two longer (2.45 Å) Pr–H bond lengths. Ni is bonded in a single-bond geometry to four equivalent Sn and one H atom. There are a spread of Ni–Sn bond distances ranging from 2.67–2.98 Å. The Ni–H bond length is 1.60 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four equivalent Ni atoms. H is bonded to three equivalent Pr and one Ni atom to form a mixture of edge and corner-sharing HPr3Ni tetrahedra.
DOI: 10.17188/1263013
title: Materials Data on NdNiSnH by Materials Project

description: NdNiSnH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to six equivalent Sn and three equivalent H atoms. There are a spread of Nd–Sn bond distances ranging from 3.25–3.39 Å. There are one shorter (2.31 Å) and two longer (2.43 Å) Nd–H bond lengths. Ni is bonded in a single-bond geometry to four equivalent Sn and one H atom. There are a spread of Ni–Sn bond distances ranging from 2.65–2.94 Å. The Ni–H bond length is 1.60 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Nd and four equivalent Ni atoms. H is bonded to three equivalent Nd and one Ni atom to form a mixture of edge and corner-sharing HNd3Ni tetrahedra.
DOI: 10.17188/1263014
title: Materials Data on PrNiSnH2 by Materials Project

description: PrNiSnH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Pr–H bond distances ranging from 2.60–2.62 Å. Ni is bonded in a linear geometry to three equivalent Sn and two H atoms. All Ni–Sn bond lengths are 2.55 Å. Both Ni–H bond lengths are 1.60 Å. Sn is bonded in a distorted trigonal planar geometry to three equivalent Ni atoms. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Pr and one Ni atom to form a mixture of distorted edge and corner-sharing HPr3Ni tetrahedra. In the second H site, H is bonded to three equivalent Pr and one Ni atom to form a mixture of distorted edge and corner-sharing HPr3Ni tetrahedra.
DOI: 10.17188/1263015
title: Materials Data on NdNiSnH2 by Materials Project

description: NdNiSnH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Nd–H bond distances ranging from 2.59–2.61 Å. Ni is bonded in a linear geometry to three equivalent Sn and two H atoms. All Ni–Sn bond lengths are 2.54 Å. Both Ni–H bond lengths are 1.60 Å. Sn is bonded in a distorted trigonal planar geometry to three equivalent Ni atoms. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Nd and one Ni atom to form a mixture of distorted edge and corner-sharing HNd3Ni tetrahedra. In the second H site, H is bonded to three equivalent Nd and one Ni atom to form a mixture of distorted edge and corner-sharing HNd3Ni tetrahedra.
DOI: 10.17188/1263019
title: Materials Data on MnCuO2 by Materials Project

description: CuMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.28 Å) Mn–O bond lengths. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Mn2+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OMn3Cu tetrahedra.
DOI: 10.17188/1263020
title: Materials Data on Tb5CoSb2 by Materials Project

description: Tb5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 2.71 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 3.04 Å. All Tb–Sb bond lengths are 3.13 Å. In the third Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner and edge-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 2.72 Å. There are two shorter (3.19 Å) and two longer (3.24 Å) Tb–Sb bond lengths. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.75 Å) and one longer (2.87 Å) Tb–Co bond lengths. There are a spread of Tb–Sb bond distances ranging from 3.33–3.53 Å. Co is bonded to seven Tb atoms to form distorted edge-sharing CoTb7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1263021
title: Materials Data on Dy5CoSb2 by Materials Project

description: Dy5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 2.70 Å. All Dy–Sb bond lengths are 3.15 Å. In the second Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 3.02 Å. All Dy–Sb bond lengths are 3.12 Å. In the third Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 2.70 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Dy–Sb bond lengths. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.74 Å) and one longer (2.85 Å) Dy–Co bond lengths. There are a spread of Dy–Sb bond distances ranging from 3.31–3.52 Å. Co is bonded to seven Dy atoms to form distorted edge-sharing CoDy7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1263022
title: Materials Data on Ho5CoSb2 by Materials Project

description: Ho5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. All Ho–Sb bond lengths are 3.14 Å. In the second Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.99 Å. All Ho–Sb bond lengths are 3.10 Å. In the third Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner and edge-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.74 Å) and one longer (2.84 Å) Ho–Co bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.30–3.52 Å. Co is bonded to seven Ho atoms to form distorted edge-sharing CoHo7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1263023
title: Materials Data on Er5CoSb2 by Materials Project

description: Er5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ErCoSb4 trigonal bipyramids. The Er–Co bond length is 2.69 Å. All Er–Sb bond lengths are 3.13 Å. In the second Er site, Er is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ErCoSb4 trigonal bipyramids. The Er–Co bond length is 2.96 Å. All Er–Sb bond lengths are 3.09 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Er–Co bond length is 2.68 Å. There are two shorter (3.16 Å) and two longer (3.21 Å) Er–Sb bond lengths. In the fourth Er site, Er is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Er–Co bond lengths. There are a spread of Er–Sb bond distances ranging from 3.29–3.52 Å. Co is bonded to seven Er atoms to form distorted edge-sharing CoEr7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1263024
title: Materials Data on EuCuSeO by Materials Project

description: EuCuOSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuSe sheet oriented in the (0, 0, 1) direction and one EuO sheet oriented in the (0, 0, 1) direction. In the CuSe sheet, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the EuO sheet, Eu3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Eu–O bond lengths are 2.30 Å. O2- is bonded to four equivalent Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra.
DOI: 10.17188/1263025
title: Materials Data on Na2Al2Si3(HO3)4 by Materials Project

description: Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.94 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1263026
title: Materials Data on TbCoC2 by Materials Project

description: TbCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. All Tb–C bond lengths are 2.66 Å. Co2+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Co–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Tb4+, two equivalent Co2+, and one C3- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1263028
title: Materials Data on Gd2Zr2O7 by Materials Project

description: Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.29 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.
DOI: 10.17188/1263029
title: Materials Data on ZnCuAsHO5 by Materials Project

description: CuZnAsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1263030
title: Materials Data on MnNiAs by Materials Project

description: MnNiAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four arsenic molecules, four manganese molecules, and four nickel molecules.
DOI: 10.17188/1263032
title: Materials Data on NaV6O11 by Materials Project

description: NaV6O11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six equivalent VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Na–O bond lengths. There are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are three shorter (1.89 Å) and two longer (2.26 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.03 Å) and three longer (2.04 Å) V–O bond lengths. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent NaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is four shorter (1.94 Å) and two longer (2.03 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three V+3.50+ atoms.
DOI: 10.17188/1263033
title: Materials Data on Fe3Mo3N by Materials Project

description: Fe3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.72 Å) and two longer (2.73 Å) Mo–Fe bond lengths. Both Mo–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.35 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to six equivalent Mo and six Fe atoms. All Fe–Fe bond lengths are 2.40 Å. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent FeFe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1263035
title: Materials Data on Fe3C by Materials Project

description: Fe3C is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Fe3C sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to six Fe atoms.
DOI: 10.17188/1263037
title: Materials Data on CrCuO2 by Materials Project

description: CuCrO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OCr3Cu tetrahedra.
DOI: 10.17188/1263039
title: Materials Data on Pb2CBr2O3 by Materials Project

description: Pb2CO3Br2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pb2+ is bonded in a 1-coordinate geometry to four O2- and five Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.77 Å. There are a spread of Pb–Br bond distances ranging from 3.17–3.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+, one C4+, and one Br1- atom. The O–Br bond length is 3.47 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to six equivalent Pb2+ and two equivalent O2- atoms.
DOI: 10.17188/1263040
title: Materials Data on EuSbO4 by Materials Project

description: EuSbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.89 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Eu3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to three equivalent Eu3+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OEu3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two equivalent Sb5+ atoms.