cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269036
title: Materials Data on K6Be4C6O19 by Materials Project

description: K6Be4C6O19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.17 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.96 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Be–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Be2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one C4+ atom.
DOI: 10.17188/1269037
title: Materials Data on BaNb2Bi2O9 by Materials Project

description: BaBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1269038
title: Materials Data on Na2CuSbS3 by Materials Project

description: Na2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, edges with three equivalent NaS6 octahedra, and edges with five equivalent NaS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–S bond distances ranging from 2.85–3.02 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one NaS6 octahedra, corners with two equivalent NaS5 square pyramids, edges with five equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Na–S bond distances ranging from 2.82–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sb3+ atom to form a mixture of edge and corner-sharing SNa5Sb octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the third S2- site, S2- is bonded to four Na1+, one Cu1+, and one Sb3+ atom to form a mixture of edge and corner-sharing SNa4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°.
DOI: 10.17188/1269039
title: Materials Data on LiAsS2 by Materials Project

description: LiAsS2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–S bond distances ranging from 2.66–2.90 Å. As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.37 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and one As3+ atom to form a mixture of corner and edge-sharing SLi4As square pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent As3+ atoms.
DOI: 10.17188/1269040
title: Materials Data on ZnBi2B2O7 by Materials Project

description: ZnB2Bi2O7 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Bi3+ sites. In the first 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 2.20–2.70 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one B3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1269041
title: Materials Data on K2FeF5 by Materials Project

description: K2FeF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.90 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.23 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.10 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–F bond distances ranging from 1.91–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–F bond distances ranging from 1.92–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Fe3+ atom.
DOI: 10.17188/1269042
title: Materials Data on ErCuTe2ClO6 by Materials Project

description: ErCuTe2O6Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.58 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Cl bond length is 2.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Cl bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are one shorter (3.22 Å) and one longer (3.29 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. Cl1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.
DOI: 10.17188/1269043
title: Materials Data on C2S(OF)4 by Materials Project

description: CF3FS(O2)OCO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four FS(O2)OCO clusters. In each FS(O2)OCO cluster, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.36 Å) C–O bond length. The C–F bond length is 1.34 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.68 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1269044
title: Materials Data on La7(RuO6)3 by Materials Project

description: La7Ru3O18 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.68 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.79 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.01 Å. In the second Ru5+ site, Ru5+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.94 Å) and three longer (2.04 Å) Ru–O bond length. In the third Ru5+ site, Ru5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ru5+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ru5+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom.
DOI: 10.17188/1269045
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269046
title: Materials Data on Pr3CuSiS7 by Materials Project

description: Pr3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom.
DOI: 10.17188/1269047
title: Materials Data on Pr9(SbO)5 by Materials Project

description: Pr9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.45 Å) and one longer (3.54 Å) Pr–Sb bond lengths. There are a spread of Pr–O bond distances ranging from 2.30–2.57 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.30 Å) and four longer (3.31 Å) Pr–Sb bond lengths. The Pr–O bond length is 2.46 Å. In the third Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Pr–Sb bond distances ranging from 3.25–3.33 Å. The Pr–O bond length is 2.39 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Pr atoms to form SbPr5 square pyramids that share corners with four equivalent OPr4 tetrahedra and a cornercorner with one OPr5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pr atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Pr atoms to form distorted OPr5 trigonal bipyramids that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, and edges with four equivalent OPr4 tetrahedra. In the second O site, O is bonded to four Pr atoms to form OPr4 tetrahedra that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, a cornercorner with one OPr5 trigonal bipyramid, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr5 trigonal bipyramid.
DOI: 10.17188/1269048
title: Materials Data on Li2Si3O7 by Materials Project

description: Li2Si3O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269049
title: Materials Data on Nb2Tl5S4Cl9 by Materials Project

description: Nb2Tl5S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.55 Å) and two longer (2.63 Å) Nb–Cl bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Cl1- atoms. Both Tl–S bond lengths are 3.66 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.65 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.20 Å) and two longer (3.61 Å) Tl–Cl bond lengths. S2- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.40+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Cl1- site, Cl1- is bonded to six Tl+1.40+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1269050
title: Materials Data on KCuCO3F by Materials Project

description: KCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.77–2.80 Å. There are a spread of K–F bond distances ranging from 2.85–3.19 Å. Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. Both Cu–F bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1269051
title: Materials Data on Te2SO7 (SG:31) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1269052
title: Materials Data on Al(IO3)3 by Materials Project

description: Al(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.