cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202567
title: Materials Data on ErB4 by Materials Project

description: ErB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Er–B bond distances ranging from 2.71–3.06 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.62 Å) and four longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.71 Å) and two longer (1.81 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Er and three B atoms. The B–B bond length is 1.74 Å.
DOI: 10.17188/1202568
title: Materials Data on Ta7(Te12I5)2 by Materials Project

description: Ta7(Te12I5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta7(Te12I5)2 sheet oriented in the (0, -1, 2) direction. there are four inequivalent Ta+4.86+ sites. In the first Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are six shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the second Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are three shorter (2.87 Å) and five longer (2.88 Å) Ta–Te bond lengths. In the third Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Ta–Te bond distances ranging from 2.87–2.89 Å. In the fourth Ta+4.86+ site, Ta+4.86+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ta–I bond distances ranging from 2.74–2.79 Å. There are twelve inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the second Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.26 Å. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.33 Å. In the fourth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.25 Å. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the seventh Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the eighth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the ninth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the tenth Te1- site, Te1- is bonded in a 5-coordinate geometry to two Ta+4.86+ atoms. In the eleventh Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the twelfth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.22 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta+4.86+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom.
DOI: 10.17188/1202569
title: Materials Data on Li3AsS3 by Materials Project

description: Li3AsS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with five equivalent LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.45–2.51 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.49–2.78 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As trigonal bipyramids that share corners with two equivalent SLi5As pentagonal pyramids, corners with four equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with three equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As square pyramid. In the second S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As square pyramids that share corners with three equivalent SLi5As pentagonal pyramids, corners with two equivalent SLi4As square pyramids, corners with four equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As trigonal bipyramid. In the third S2- site, S2- is bonded to five Li1+ and one As3+ atom to form distorted SLi5As pentagonal pyramids that share corners with four equivalent SLi5As pentagonal pyramids, corners with three equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi4As square pyramids, and edges with three equivalent SLi4As trigonal bipyramids.
DOI: 10.17188/1202571
title: Materials Data on CClF3 by Materials Project

description: CF3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four trifluoromethyl chloride molecules. C4+ is bonded in a tetrahedral geometry to one Cl1- and three F1- atoms. The C–Cl bond length is 1.75 Å. All C–F bond lengths are 1.35 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1202572
title: Materials Data on S7(N3O4)2 by Materials Project

description: S7(N3O4)2 crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two S7(N3O4)2 clusters. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.65 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent N5+ atoms. In the second S2- site, S2- is bonded to two N5+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. Both S–O bond lengths are 1.43 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1202573
title: Materials Data on H2Pb3O4 by Materials Project

description: Pb3O2(OH)2 is Indium structured and crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two Pb3O2(OH)2 clusters. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.49 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.57 Å. 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 trigonal non-coplanar geometry to three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one H1+ atom.
DOI: 10.17188/1202575
title: Materials Data on Sr(ClO3)2 by Materials Project

description: Sr(O3Cl)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Sr and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 1.53 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1202576
title: Materials Data on NaTe3 by Materials Project

description: NaTe3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are three shorter (3.19 Å) and three longer (3.26 Å) Na–Te bond lengths. In the second Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (3.23 Å) and three longer (3.24 Å) Na–Te bond lengths. In the third Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are three shorter (3.20 Å) and three longer (3.25 Å) Na–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted linear geometry to two Na and one Te atom. The Te–Te bond length is 2.88 Å. In the second Te site, Te is bonded in a distorted see-saw-like geometry to two Na and two Te atoms. The Te–Te bond length is 2.84 Å. In the third Te site, Te is bonded in a distorted linear geometry to two Na atoms.
DOI: 10.17188/1202577
title: Materials Data on Sc2CCl2 by Materials Project

description: Sc2CCl2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc2CCl2 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing ScC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–C bond lengths are 2.34 Å. All Sc–Cl bond lengths are 2.60 Å. C4- is bonded to six equivalent Sc3+ atoms to form edge-sharing CSc6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc3+ atoms.
DOI: 10.17188/1202578
title: Materials Data on Pu5Ir3 by Materials Project

description: Pu5Ir3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to four equivalent Ir atoms. All Pu–Ir bond lengths are 2.94 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.89–3.20 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Pu and two equivalent Ir atoms. Both Ir–Ir bond lengths are 2.79 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to ten Pu atoms.
DOI: 10.17188/1202579
title: Materials Data on Sc2NCl2 by Materials Project

description: Sc2NCl2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc2NCl2 sheet oriented in the (0, 0, 1) direction. Sc+2.50+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing ScN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.28 Å. All Sc–Cl bond lengths are 2.58 Å. N3- is bonded to six equivalent Sc+2.50+ atoms to form edge-sharing NSc6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.50+ atoms.
DOI: 10.17188/1202580
title: Materials Data on Ti(ClO4)4 by Materials Project

description: Ti(O4Cl)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti(O4Cl)4 clusters. Ti is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ti–O bond distances ranging from 2.08–2.14 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.55 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.52 Å. In the seventh O site, O is bonded in a water-like geometry to one Ti and one Cl atom. The O–Cl bond length is 1.54 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1202581
title: Materials Data on WBr6 by Materials Project

description: WBr6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexabromotungsten molecules. W6+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All W–Br bond lengths are 2.48 Å. Br1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1202582
title: Materials Data on Sb5IO7 by Materials Project

description: Sb5O7I crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.09 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.80 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sb3+ atoms. I1- is bonded in a 12-coordinate geometry to six equivalent O2- atoms.
DOI: 10.17188/1202583
title: Materials Data on Cs2Ni3S4 by Materials Project

description: Cs2Ni3S4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to seven S2- atoms to form distorted edge-sharing CsS7 hexagonal pyramids. There are six shorter (3.55 Å) and one longer (3.77 Å) Cs–S bond lengths. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cs1+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1202584
title: Materials Data on Ge5(Te4As)2 by Materials Project

description: Ge5(AsTe4)2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge5(AsTe4)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Te bond lengths are 2.99 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.97 Å) and three longer (3.02 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.98 Å) and three longer (3.00 Å) Ge–Te bond lengths. As2- is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.05 Å) As–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As2- atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form TeGe6 octahedra that share corners with six TeGe3As3 octahedra and edges with twelve TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent As2- atoms.
DOI: 10.17188/1202585
title: Materials Data on CuPtF6 by Materials Project

description: PtCuF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pt5+ is bonded to six F1- atoms to form PtF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Pt–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Cu–F bond distances ranging from 1.95–2.17 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–F bond distances ranging from 1.97–2.17 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pt5+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pt5+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pt5+ and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pt5+ and one Cu1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pt5+ and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pt5+ and one Cu1+ atom.
DOI: 10.17188/1202586
title: Materials Data on Ca5(GaN2)2 by Materials Project

description: Ca5(GaN2)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.47–2.51 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.47 Å. Ga is bonded in a water-like geometry to two N atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Ga–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°.
DOI: 10.17188/1202587
title: Materials Data on US2 by Materials Project

description: US2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (2.73 Å) and six longer (2.95 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.71 Å) and three longer (2.96 Å) U–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the second S2- site, S2- is bonded to four U4+ atoms to form a mixture of distorted corner and edge-sharing SU4 tetrahedra.
DOI: 10.17188/1202588
title: Materials Data on Tl3BSe3 by Materials Project

description: Tl3BSe3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.79 Å. B3+ is bonded in a trigonal planar geometry to three Se2- atoms. All B–Se bond lengths are 1.97 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom.
DOI: 10.17188/1202589
title: Materials Data on Cu2SO4 by Materials Project

description: Cu2SO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to four equivalent O2- atoms. There are two shorter (1.89 Å) and two longer (2.68 Å) Cu–O bond lengths. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and one S6+ atom.