cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271048
title: Materials Data on Rb7NaZn2O6 by Materials Project

description: Rb7NaZn2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–2.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.49 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.32 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.85 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.23 Å. Na1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.53 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.94 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five Rb1+, one Na1+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+, one Na1+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+, one Na1+, and one Zn2+ atom.
DOI: 10.17188/1271049
title: Materials Data on NiF2 by Materials Project

description: NiF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ni–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to three equivalent Ni2+ atoms.
DOI: 10.17188/1271050
title: Materials Data on KGd(PO3)4 by Materials Project

description: KGd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.58 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.51 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms.
DOI: 10.17188/1271051
title: Materials Data on Sm2SO2 by Materials Project

description: Sm2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Sm–S bond lengths are 2.96 Å. There are three shorter (2.34 Å) and one longer (2.36 Å) Sm–O bond lengths. S2- is bonded to six equivalent Sm3+ atoms to form distorted SSm6 octahedra that share corners with twelve equivalent OSm4 tetrahedra, edges with six equivalent SSm6 octahedra, and edges with six equivalent OSm4 tetrahedra. O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with six equivalent SSm6 octahedra, corners with six equivalent OSm4 tetrahedra, edges with three equivalent SSm6 octahedra, and edges with three equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
DOI: 10.17188/1271052
title: Materials Data on AgBO2 by Materials Project

description: AgBO2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.69 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.38 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.24 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.83 Å) Ag–O bond lengths. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms.
DOI: 10.17188/1271053
title: Materials Data on HoTeClO3 by Materials Project

description: HoTeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HoCl2O5 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.18–2.37 Å. There are one shorter (2.80 Å) and one longer (2.86 Å) Ho–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Te4+ atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1271054
title: Materials Data on Sb2BrF17 by Materials Project

description: Sb2F11BrF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BrF6 clusters and four Sb2F11 clusters. In each BrF6 cluster, Br is bonded in an octahedral geometry to six F atoms. There is two shorter (1.75 Å) and four longer (1.76 Å) Br–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. The F–Br bond length is 1.76 Å. In the second F site, F is bonded in a single-bond geometry to one Br atom. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms.
DOI: 10.17188/1271055
title: Materials Data on Cs3PO4 by Materials Project

description: Cs3PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.57 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom.
DOI: 10.17188/1271056
title: Materials Data on K6U2(Cu4S5)3 by Materials Project

description: K6Cu12U2S15 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.60 Å. U6+ is bonded in an octahedral geometry to six equivalent S2- atoms. All U–S bond lengths are 2.63 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, one U6+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.
DOI: 10.17188/1271057
title: Materials Data on Rb3CrF7 (SG:127) 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: 10.17188/1271080
title: Materials Data on Ba9Cu7Cl2O15 by Materials Project

description: Ba9Cu6O15Cl2Cu crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one copper molecule and one Ba9Cu6O15Cl2 framework. In the Ba9Cu6O15Cl2 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.65 Å) and two longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- and two equivalent Cl1- atoms to form corner-sharing BaCl2O6 hexagonal bipyramids. There are four shorter (2.88 Å) and two longer (3.06 Å) Ba–O bond lengths. Both Ba–Cl bond lengths are 3.17 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and two equivalent Cu2+ atoms to form distorted OBa3Cu2 square pyramids that share corners with three equivalent OBa6 octahedra, corners with six equivalent OBa3Cu2 square pyramids, edges with three equivalent OBa3Cu2 square pyramids, a faceface with one OBa6 octahedra, and a faceface with one OBa3Cu2 square pyramid. The corner-sharing octahedra tilt angles range from 47–64°. In the second O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra, corners with twelve equivalent OBa3Cu2 square pyramids, and faces with four equivalent OBa3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–37°. Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1271081
title: Materials Data on Li5SbS3I2 by Materials Project

description: Li5SbS3I2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form distorted LiS3I tetrahedra that share corners with four LiS3I tetrahedra, corners with four equivalent LiS2I3 trigonal bipyramids, an edgeedge with one LiS3I tetrahedra, and edges with two equivalent LiS2I3 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.52 Å. The Li–I bond length is 2.80 Å. In the second Li1+ site, Li1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form LiS2I2 tetrahedra that share corners with four equivalent LiS3I tetrahedra, corners with six equivalent LiS2I3 trigonal bipyramids, and an edgeedge with one LiS2I2 tetrahedra. Both Li–S bond lengths are 2.45 Å. There are one shorter (2.80 Å) and one longer (2.93 Å) Li–I bond lengths. In the third Li1+ site, Li1+ is bonded to two S2- and three I1- atoms to form distorted LiS2I3 trigonal bipyramids that share corners with seven LiS3I tetrahedra, corners with four equivalent LiS2I3 trigonal bipyramids, edges with two equivalent LiS3I tetrahedra, and edges with two equivalent LiS2I3 trigonal bipyramids. Both Li–S bond lengths are 2.48 Å. There are a spread of Li–I bond distances ranging from 2.85–3.35 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi4Sb trigonal bipyramids. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms.
DOI: 10.17188/1271082
title: Materials Data on Na3(CuO2)2 by Materials Project

description: Na3Cu2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.91 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.50+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form distorted ONa4Cu2 trigonal bipyramids that share a cornercorner with one ONa4Cu2 octahedra, corners with two equivalent ONa4Cu2 trigonal bipyramids, edges with three equivalent ONa4Cu2 octahedra, and edges with three equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra.
DOI: 10.17188/1271083
title: Materials Data on LaSClO4 by Materials Project

description: LaSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–3.03 Å. There are a spread of La–Cl bond distances ranging from 2.93–2.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms.
DOI: 10.17188/1271084
title: Materials Data on La2TaCl3O4 by Materials Project

description: La2TaO4Cl3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 3.09–3.23 Å. In the second La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.30 Å. There are a spread of La–Cl bond distances ranging from 3.01–3.22 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.44 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.29 Å. In the fourth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and four equivalent Cl1- atoms. Both La–O bond lengths are 2.32 Å. All La–Cl bond lengths are 2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–1.99 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.87–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.