cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264880
title: Materials Data on Ba3SrTa2O9 by Materials Project

description: Ba3SrTa2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (3.06 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.89 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–O bond lengths are 2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Ta5+ atom.
DOI: 10.17188/1264881
title: Materials Data on Na2Sr(PO3)4 by Materials Project

description: SrNa2P4O12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent PO4 tetrahedra. There are four shorter (2.36 Å) and two longer (2.72 Å) Na–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–72°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one P5+ atom.
DOI: 10.17188/1264882
title: Materials Data on LaH18C3S3(O2F)9 by Materials Project

description: La(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two La(H2O)9 clusters. In each La(H2O)9 cluster, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.54 Å) and three longer (2.64 Å) La–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms.
DOI: 10.17188/1264883
title: Materials Data on LuH18C3S3(O2F)9 by Materials Project

description: Lu(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Lu(H2O)9 clusters. In each Lu(H2O)9 cluster, Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.30 Å) and three longer (2.56 Å) Lu–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Lu3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and two H1+ atoms.
DOI: 10.17188/1264885
title: Materials Data on Cs2TeI6 by Materials Project

description: Cs2TeI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent TeI6 octahedra. All Cs–I bond lengths are 4.27 Å. Te4+ is bonded to six equivalent I1- atoms to form TeI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Te–I bond lengths are 2.98 Å. I1- is bonded to four equivalent Cs1+ and one Te4+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4Te square pyramids.
DOI: 10.17188/1264887
title: Materials Data on KLa(PO3)4 by Materials Project

description: KLa(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.25 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.60 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1264890
title: Materials Data on Bi5IO7 by Materials Project

description: Bi5O7I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.30 Å. There are two shorter (3.96 Å) and two longer (3.98 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.95 Å. Both Bi–I bond lengths are 3.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.77 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. Both Bi–I bond lengths are 3.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two equivalent I1- atoms. There are one shorter (3.86 Å) and one longer (4.08 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.99 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one I1- atom. The O–I bond length is 4.00 Å. I1- is bonded in a 5-coordinate geometry to eight Bi3+, four O2-, and two equivalent I1- atoms. Both I–I bond lengths are 4.26 Å.
DOI: 10.17188/1264891
title: Materials Data on CsHSO4 by Materials Project

description: CsHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.42 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.
DOI: 10.17188/1264897
title: Materials Data on BaNi9As5 by Materials Project

description: BaNi9As5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent As3- atoms. All Ba–As bond lengths are 3.48 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.44 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.59 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second As3- site, As3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.
DOI: 10.17188/1264898
title: Materials Data on NaMo6Cl13 by Materials Project

description: NaMo6Cl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.73–3.46 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.60 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom.
DOI: 10.17188/1264899
title: Materials Data on Rb5Nb3OF18 by Materials Project

description: Rb5Nb3OF18 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra and faces with four equivalent NbF7 pentagonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.99–3.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.81–3.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven F1- atoms to form distorted NbF7 pentagonal bipyramids that share faces with two equivalent RbF12 cuboctahedra. There are a spread of Nb–F bond distances ranging from 1.98–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.81 Å) and one longer (2.18 Å) Nb–O bond length. All Nb–F bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Nb5+ atom.
DOI: 10.17188/1264900
title: Materials Data on NdGeBO5 by Materials Project

description: NdBGeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.61 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.60 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one B3+, and one Ge4+ atom.
DOI: 10.17188/1264901
title: Materials Data on FeTeCl7 by Materials Project

description: FeTeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.07 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.01 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1264902
title: Materials Data on FeTeBr7 by Materials Project

description: FeTeBr7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–Br bond distances ranging from 2.31–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.31 Å) and three longer (2.38 Å) Fe–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.20 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.19 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1264903
title: Materials Data on Cs2CuO2 by Materials Project

description: Cs2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a linear geometry to two O2- atoms. Both Cs–O bond lengths are 2.64 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms.