cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202590
title: Materials Data on ZrBr2 by Materials Project

description: ZrBr2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr2+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ZrBr5 square pyramids. There are a spread of Zr–Br bond distances ranging from 2.67–3.20 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr2+ atoms.
DOI: 10.17188/1202591
title: Materials Data on K2UCl5 by Materials Project

description: K2UCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.41 Å. U3+ is bonded to seven Cl1- atoms to form distorted edge-sharing UCl7 pentagonal bipyramids. There are two shorter (2.79 Å) and five longer (2.85 Å) U–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent U3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one U3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4U trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4U trigonal bipyramids.
DOI: 10.17188/1202592
title: Materials Data on Cs2CrCl4 by Materials Project

description: Cs2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.65 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.45 Å) and four longer (2.58 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Cr2+ atom to form distorted ClCs5Cr octahedra that share corners with seventeen ClCs5Cr octahedra, edges with eight equivalent ClCs5Cr octahedra, and faces with four equivalent ClCs4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Cr2+ atoms to form distorted ClCs4Cr2 octahedra that share corners with fourteen ClCs5Cr octahedra, edges with two equivalent ClCs4Cr2 octahedra, and faces with eight ClCs5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1202594
title: Materials Data on B2Os by Materials Project

description: OsB2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Os6+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.30 Å. B3- is bonded in a 7-coordinate geometry to four equivalent Os6+ and three equivalent B3- atoms. There is one shorter (1.83 Å) and two longer (1.91 Å) B–B bond length.
DOI: 10.17188/1202595
title: Materials Data on UTe5 by Materials Project

description: UTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two UTe5 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of U–Te bond distances ranging from 3.05–3.19 Å. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom. The Te–Te bond length is 2.84 Å. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to one U4+ and two equivalent Te+0.80- atoms.
DOI: 10.17188/1202596
title: Materials Data on K2(NbCl3)3 by Materials Project

description: K2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.68 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.60 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClK3Nb tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.
DOI: 10.17188/1202598
title: Materials Data on Ba(AlTe2)2 by Materials Project

description: Ba(AlTe2)2 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Ba–Te bond lengths are 3.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Ba2+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Al2 trigonal pyramids.
DOI: 10.17188/1202600
title: Materials Data on Cd(HO)2 by Materials Project

description: Cd(OH)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cd2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.29–2.35 Å. 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.52 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Cd2+ and one H1+ atom.
DOI: 10.17188/1202601
title: Materials Data on Ta4SiTe4 by Materials Project

description: Ta4SiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4SiTe4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted edge, face, and corner-sharing TaSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. Both Ta–Si bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the second Ta3+ site, Ta3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted edge, face, and corner-sharing TaSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. Both Ta–Si bond lengths are 2.61 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Ta–Te bond lengths. Si4- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms.
DOI: 10.17188/1202602
title: Materials Data on VSb2 by Materials Project

description: VSb2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. V5+ is bonded in a 8-coordinate geometry to eight equivalent Sb+2.50- atoms. All V–Sb bond lengths are 2.86 Å. Sb+2.50- is bonded in a 4-coordinate geometry to four equivalent V5+ atoms.
DOI: 10.17188/1202604
title: Materials Data on Zr2P by Materials Project

description: Zr2P crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are thirteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.69 Å) and one longer (2.90 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.74–3.07 Å. In the third Zr site, Zr is bonded in a rectangular see-saw-like geometry to four P atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Zr–P bond lengths. In the fourth Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. In the fifth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Zr–P bond lengths are 2.81 Å. In the sixth Zr site, Zr is bonded in a T-shaped geometry to three P atoms. There are two shorter (2.78 Å) and one longer (2.89 Å) Zr–P bond lengths. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent P atoms. All Zr–P bond lengths are 2.82 Å. In the eighth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. Both Zr–P bond lengths are 2.91 Å. In the ninth Zr site, Zr is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.67 Å) and two longer (2.78 Å) Zr–P bond lengths. In the tenth Zr site, Zr is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.93 Å) Zr–P bond lengths. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.60–2.72 Å. In the twelfth Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.62–2.75 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.09 Å. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded to seven Zr atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.
DOI: 10.17188/1202605
title: Materials Data on Ba(ClO3)2 by Materials Project

description: Ba(ClO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.15 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1202606
title: Materials Data on Pb(ClO3)2 by Materials Project

description: Pb(O3Cl)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.77 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1202607
title: Materials Data on Ba(BrO3)2 by Materials Project

description: Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1202608
title: Materials Data on LuMnGe2 by Materials Project

description: LuMnGe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.85–3.00 Å. In the second Lu site, Lu is bonded to seven Ge atoms to form a mixture of distorted corner and edge-sharing LuGe7 pentagonal bipyramids. There are a spread of Lu–Ge bond distances ranging from 2.83–2.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.57–2.59 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.65 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ge atoms. There are one shorter (2.66 Å) and one longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Lu and four equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Lu and four equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Lu, three Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Lu and two equivalent Mn atoms.
DOI: 10.17188/1202609
title: Materials Data on Tl6SeI4 by Materials Project

description: Tl6I4Se crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Se2- and six equivalent I1- atoms. The Tl–Se bond length is 3.09 Å. There are a spread of Tl–I bond distances ranging from 3.57–4.27 Å. In the second Tl1+ site, Tl1+ is bonded to one Se2- and four equivalent I1- atoms to form distorted corner-sharing TlSeI4 square pyramids. The Tl–Se bond length is 2.99 Å. All Tl–I bond lengths are 3.57 Å. Se2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.
DOI: 10.17188/1202610
title: Materials Data on Tl6SBr4 by Materials Project

description: Tl6SBr4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and six equivalent Br1- atoms. The Tl–S bond length is 2.98 Å. There are a spread of Tl–Br bond distances ranging from 3.39–4.05 Å. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Br1- atoms to form distorted corner-sharing TlSBr4 square pyramids. The Tl–S bond length is 2.87 Å. All Tl–Br bond lengths are 3.38 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Br1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.
DOI: 10.17188/1202611
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.47 Å. N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms.
DOI: 10.17188/1202612
title: Materials Data on Rb2SnTe5 by Materials Project

description: Rb2SnTe5 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 in a 8-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.74 Å) and four longer (3.76 Å) Rb–Te bond lengths. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Te+0.80- atoms. There are four shorter (3.93 Å) and four longer (3.95 Å) Rb–Te bond lengths. Sn2+ is bonded in a tetrahedral geometry to four Te+0.80- atoms. All Sn–Te bond lengths are 2.82 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four Rb1+, one Sn2+, and one Te+0.80- atom. The Te–Te bond length is 3.06 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four Rb1+, one Sn2+, and one Te+0.80- atom. The Te–Te bond length is 3.07 Å. In the third Te+0.80- site, Te+0.80- is bonded in a square co-planar geometry to four Te+0.80- atoms.
DOI: 10.17188/1202613
title: Materials Data on Gd2CBr by Materials Project

description: Gd2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing GdC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Gd–C bond lengths are 2.51 Å. All Gd–Br bond lengths are 3.15 Å. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Gd atoms.
DOI: 10.17188/1202615
title: Materials Data on KInBr3 by Materials Project

description: KInBr3 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one KInBr3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.55–3.63 Å. In the second K1+ site, K1+ is bonded in a distorted octahedral geometry to six Br1- atoms. All K–Br bond lengths are 3.39 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.64 Å. In the second In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one In2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and one In2+ atom.
DOI: 10.17188/1202616
title: Materials Data on GaN by Materials Project

description: GaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ga3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing GaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–N bond lengths are 2.14 Å. N3- is bonded to six equivalent Ga3+ atoms to form a mixture of edge and corner-sharing NGa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202617
title: Materials Data on K2Ta15O32 by Materials Project

description: K2Ta15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent KO12 cuboctahedra, edges with three equivalent TaO6 octahedra, edges with three equivalent TaO5 square pyramids, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of K–O bond distances ranging from 3.01–3.24 Å. There are four inequivalent Ta+4.13+ sites. In the first Ta+4.13+ site, Ta+4.13+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent KO12 cuboctahedra and corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ta–O bond lengths are 2.00 Å. In the second Ta+4.13+ site, Ta+4.13+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one KO12 cuboctahedra, corners with two TaO6 octahedra, corners with three equivalent TaO5 square pyramids, an edgeedge with one KO12 cuboctahedra, edges with two equivalent TaO6 octahedra, and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ta–O bond distances ranging from 1.90–2.12 Å. In the third Ta+4.13+ site, Ta+4.13+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four equivalent TaO5 square pyramids, an edgeedge with one KO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Ta–O bond distances ranging from 2.05–2.19 Å. In the fourth Ta+4.13+ site, Ta+4.13+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, and edges with three equivalent TaO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Ta+4.13+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta+4.13+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.13+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Ta+4.13+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Ta+4.13+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.13+ atoms.