cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285744
title: Materials Data on Mn2SnC9BrO9 by Materials Project

description: Mn(CO)4Mn(CO)5SnBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bromostannane molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.79–1.87 Å. There are four inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.84–1.88 Å. There are five inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.
DOI: 10.17188/1285745
title: Materials Data on Na2Co2(B4O7)3 by Materials Project

description: Na2Co2B12O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.38 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of B–O bond distances ranging from 1.42–1.58 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Co2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Co2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Co2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms.
DOI: 10.17188/1285746
title: Materials Data on RbDyS2 by Materials Project

description: RbDyS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Rb–S bond lengths are 3.34 Å. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Dy–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Rb1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SRb3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1285747
title: Materials Data on LiTi4Mn(PO4)6 by Materials Project

description: LiTi4Mn(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.30 Å. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. Mn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.75+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.75+, and one P5+ atom.
DOI: 10.17188/1285748
title: Materials Data on Zr(MoO4)2 by Materials Project

description: ZrMo2O8 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ZrMo2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.
DOI: 10.17188/1285749
title: Materials Data on Mo2C3S2(Cl5O)2 by Materials Project

description: Mo2O2Cl7CCl(CSCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, sixteen chloromethanethiol molecules, and eight Mo2O2Cl7 clusters. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.91 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1285750
title: Materials Data on InCuPO5 by Materials Project

description: CuInPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and faces with two equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.99–2.54 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of In–O bond distances ranging from 2.11–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent In3+ atoms to form distorted corner-sharing OIn2Cu2 trigonal pyramids.
DOI: 10.17188/1285751
title: Materials Data on Nd7V(Se2O)4 by Materials Project

description: Nd7VO4Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.03 Å) and two longer (3.25 Å) Nd–Se bond lengths. There are two shorter (2.37 Å) and one longer (2.38 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Nd–Se bond distances ranging from 3.08–3.19 Å. There are two shorter (2.38 Å) and one longer (2.40 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded to six Se2- atoms to form edge-sharing NdSe6 octahedra. There are two shorter (2.92 Å) and four longer (2.96 Å) Nd–Se bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Nd–Se bond distances ranging from 2.94–3.23 Å. The Nd–O bond length is 2.44 Å. V3+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All V–Se bond lengths are 2.70 Å. Both V–O bond lengths are 1.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent V3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Se2- site, Se2- is bonded to five Nd3+ atoms to form distorted SeNd5 square pyramids that share corners with two equivalent SeNd5 square pyramids, corners with five ONd3V tetrahedra, edges with three equivalent SeNd5 square pyramids, and an edgeedge with one ONd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one V3+ atom to form ONd3V tetrahedra that share corners with two equivalent SeNd5 square pyramids, corners with three equivalent ONd3V tetrahedra, and edges with two equivalent ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with three equivalent SeNd5 square pyramids, corners with two equivalent ONd4 tetrahedra, an edgeedge with one SeNd5 square pyramid, and edges with two equivalent ONd3V tetrahedra.
DOI: 10.17188/1285752
title: Materials Data on FeAg(SeO3)2 by Materials Project

description: AgFe(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–2.86 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one Se4+ atom.
DOI: 10.17188/1285754
title: Materials Data on Ba2Sm2Fe4O11 by Materials Project

description: Ba2Sm2Fe4O11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.22 Å. Sm3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1285755
title: Materials Data on Ba2Nd2Fe4O11 by Materials Project

description: Ba2Nd2Fe4O11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.22 Å. Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.59–2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1285757
title: Materials Data on CuO by Materials Project

description: CuO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. O2- is bonded to four equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra.