cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274368
title: Materials Data on Cr5Ge3 by Materials Project

description: Cr5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The Cr–Cr bond length is 2.46 Å. There are a spread of Cr–Ge bond distances ranging from 2.46–2.66 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Ge atoms. Both Cr–Cr bond lengths are 2.36 Å. All Cr–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Cr atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Cr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.36 Å.
DOI: 10.17188/1274369
title: Materials Data on Pr2WC2 by Materials Project

description: Pr2WC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Pr–C bond distances ranging from 2.52–2.69 Å. W2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing WC4 trigonal pyramids. There are two shorter (2.08 Å) and two longer (2.16 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. In the second C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 33–54°.
DOI: 10.17188/1274370
title: Materials Data on FeP4 by Materials Project

description: FeP4 is Sylvanite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent FeP6 octahedra and corners with eight equivalent PFeP3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–P bond distances ranging from 2.17–2.30 Å. There are two inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two P+0.75- atoms. There are one shorter (2.23 Å) and one longer (2.33 Å) P–P bond lengths. In the second P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–75°. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths.
DOI: 10.17188/1274371
title: Materials Data on K3Na2SnBi3 by Materials Project

description: K3Na2SnBi3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 4.03 Å. There are a spread of K–Bi bond distances ranging from 3.72–3.96 Å. In the second K site, K is bonded in a 5-coordinate geometry to two equivalent Sn and five Bi atoms. Both K–Sn bond lengths are 3.94 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.88 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to one Sn and four equivalent Bi atoms to form distorted NaSnBi4 tetrahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, a cornercorner with one NaSn3Bi4 tetrahedra, an edgeedge with one SnK4Na4Bi4 cuboctahedra, and edges with five NaSnBi4 tetrahedra. The Na–Sn bond length is 3.72 Å. There are two shorter (3.20 Å) and two longer (3.42 Å) Na–Bi bond lengths. In the second Na site, Na is bonded to three equivalent Sn and four Bi atoms to form distorted NaSn3Bi4 tetrahedra that share corners with three NaSnBi4 tetrahedra, edges with three equivalent SnK4Na4Bi4 cuboctahedra, edges with three equivalent NaSnBi4 tetrahedra, and faces with two equivalent NaSn3Bi4 tetrahedra. There are two shorter (3.64 Å) and one longer (3.72 Å) Na–Sn bond lengths. There are two shorter (3.17 Å) and two longer (3.25 Å) Na–Bi bond lengths. Sn is bonded to four K, four Na, and four Bi atoms to form distorted SnK4Na4Bi4 cuboctahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, corners with two equivalent NaSnBi4 tetrahedra, edges with four NaSnBi4 tetrahedra, and faces with two equivalent SnK4Na4Bi4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.10 Å) Sn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five K, two equivalent Na, and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to five K, three Na, and one Sn atom.
DOI: 10.17188/1274372
title: Materials Data on Cs2Hg27 by Materials Project

description: (Cs3Hg40)2Hg crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two mercury molecules and one Cs3Hg40 framework. In the Cs3Hg40 framework, Cs is bonded in a 4-coordinate geometry to twenty Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.37 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.42 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.30–3.39 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to one Cs and eight Hg atoms. Both Hg–Hg bond lengths are 3.42 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Cs and seven Hg atoms. There are one shorter (3.18 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms.
DOI: 10.17188/1274373
title: Materials Data on Lu2Si5Ir3 by Materials Project

description: Lu2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 1-coordinate geometry to ten Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.93–3.27 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.44 Å) and two longer (2.56 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.32–2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Ir+4.67+ atoms.
DOI: 10.17188/1274374
title: Materials Data on ThRh2 by Materials Project

description: ThRh2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to eleven Rh atoms. There are a spread of Th–Rh bond distances ranging from 2.74–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to five equivalent Th and six equivalent Rh atoms to form a mixture of face and corner-sharing RhTh5Rh6 trigonal bipyramids. All Rh–Rh bond lengths are 3.12 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six equivalent Th and eight Rh atoms. Both Rh–Rh bond lengths are 2.98 Å.
DOI: 10.17188/1274375
title: Materials Data on Sr2GeN2 by Materials Project

description: Sr2GeN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.56–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.59–2.79 Å. Ge2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of edge and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the second N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of edge and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 11–59°.
DOI: 10.17188/1274376
title: Materials Data on Ho5NiPb3 by Materials Project

description: Ho5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Ho–Ni bond lengths are 2.74 Å. There are a spread of Ho–Pb bond distances ranging from 3.18–3.66 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ho–Pb bond lengths are 3.25 Å. Ni is bonded to six equivalent Ho atoms to form face-sharing NiHo6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1274377
title: Materials Data on TbCl by Materials Project

description: TbCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six TbCl sheets oriented in the (0, 0, 1) direction. Tb is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Tb–Cl bond lengths are 2.79 Å. Cl is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.
DOI: 10.17188/1274378
title: Materials Data on KPr6OsI10 by Materials Project

description: KPr6OsI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five I atoms. There are a spread of K–I bond distances ranging from 3.66–4.15 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.61 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.50 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Pr–Os bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.49 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are six inequivalent I sites. In the first I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to one K and three Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one K and three Pr atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one K and two Pr atoms.
DOI: 10.17188/1274379
title: Materials Data on Fe by Materials Project

description: Fe is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe atoms to form a mixture of edge and corner-sharing FeFe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–Fe bond lengths are 2.38 Å.
DOI: 10.17188/1274380
title: Materials Data on HfBrN by Materials Project

description: HfNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one HfNBr sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 6-coordinate geometry to four equivalent N3- and two equivalent Br1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Hf–N bond lengths. Both Hf–Br bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Hf4+ atoms.
DOI: 10.17188/1274381
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.63 Å) and three longer (2.64 Å) Nb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1274382
title: Materials Data on P by Materials Project

description: P is Hittorf structured and crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two P sheets oriented in the (0, 0, 1) direction. there are twenty-one inequivalent P sites. In the first P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are a spread of P–P bond distances ranging from 2.21–2.23 Å. In the second P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) P–P bond lengths. In the third P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are two shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) P–P bond lengths. In the fifth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are two shorter (2.22 Å) and one longer (2.30 Å) P–P bond lengths. In the sixth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the seventh P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are two shorter (2.21 Å) and one longer (2.29 Å) P–P bond lengths. In the eighth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) P–P bond lengths. In the ninth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. The P–P bond length is 2.22 Å. In the tenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the eleventh P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. The P–P bond length is 2.24 Å. In the twelfth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. The P–P bond length is 2.22 Å. In the thirteenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. In the fourteenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are a spread of P–P bond distances ranging from 2.21–2.24 Å. In the fifteenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. The P–P bond length is 2.21 Å. In the sixteenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the seventeenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. In the eighteenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. In the nineteenth P site, P is bonded in a distorted trigonal non-coplanar geometry to three P atoms. The P–P bond length is 2.30 Å. In the twentieth P site, P is bonded in a distorted trigonal non-coplanar geometry to three P atoms. In the twenty-first P site, P is bonded in a trigonal non-coplanar geometry to three P atoms.
DOI: 10.17188/1274383
title: Materials Data on Rb2ZnCl4 by Materials Project

description: Rb2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.60 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.63 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.53 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.59 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.96 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the eighth Cl1- site, Cl1- is bonded to four Rb1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClRb4Zn trigonal bipyramids. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Zn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the twelfth Cl1- site, Cl1- is bonded to four Rb1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClRb4Zn trigonal bipyramids.
DOI: 10.17188/1274384
title: Materials Data on DyGa2Cu3 by Materials Project

description: DyCu3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to twelve equivalent Cu and six equivalent Ga atoms. All Dy–Cu bond lengths are 3.31 Å. All Dy–Ga bond lengths are 3.03 Å. Cu is bonded to four equivalent Dy, four equivalent Cu, and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing CuDy4Ga4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Ga bond lengths are 2.52 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cu atoms.
DOI: 10.17188/1274385
title: Materials Data on K4La6OsI14 by Materials Project

description: K4La6OsI14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–3.82 Å. There are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedral tilt angles are 0°. The La–Os bond length is 2.88 Å. There are four shorter (3.30 Å) and one longer (3.33 Å) La–I bond lengths. In the second La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Os bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.26–3.47 Å. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share corners with two equivalent IK4La square pyramids and edges with eight equivalent IK2La2 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one La2+ atom to form distorted IK4La square pyramids that share a cornercorner with one OsLa6 octahedra, corners with four equivalent IK4La square pyramids, corners with eight equivalent IK2La2 trigonal pyramids, and faces with four equivalent IK2La2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the second I1- site, I1- is bonded to two equivalent K1+ and two La2+ atoms to form distorted IK2La2 trigonal pyramids that share corners with two equivalent IK4La square pyramids, corners with six equivalent IK2La2 trigonal pyramids, an edgeedge with one OsLa6 octahedra, edges with two equivalent IK2La2 trigonal pyramids, and a faceface with one IK4La square pyramid. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La2+ atoms.