cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746451
title: Materials Data on U2P2H2CO14 by Materials Project

description: (UPO6)2CH2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four methane molecules; and one UPO6 sheet oriented in the (1, 0, 0) direction. In the UPO6 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. In the second U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1746452
title: Materials Data on Mg2Sc3TiS8 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: 10.17188/1746453
title: Materials Data on HoPd3S4 by Materials Project

description: HoPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Ho–S bond lengths are 2.90 Å. Pd is bonded in a square co-planar geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. S is bonded to two equivalent Ho and three equivalent Pd atoms to form a mixture of corner and edge-sharing SHo2Pd3 trigonal bipyramids.
DOI: 10.17188/1746454
title: Materials Data on Nb2N3 by Materials Project

description: Nb2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to seven N3- atoms to form a mixture of distorted edge and corner-sharing NbN7 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.10–2.24 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Nb–N bond distances ranging from 2.19–2.57 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Nb+4.50+ atoms to form a mixture of distorted edge and corner-sharing NNb5 trigonal bipyramids. In the second N3- site, N3- is bonded to five Nb+4.50+ atoms to form a mixture of distorted edge and corner-sharing NNb5 trigonal bipyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to five Nb+4.50+ atoms.
DOI: 10.17188/1746455
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.17 Å) and two longer (2.20 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.01 Å) and four longer (2.14 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.73–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°.
DOI: 10.17188/1746456
title: Materials Data on Tb5SbPd2 by Materials Project

description: Tb5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted TbSb2Pd4 octahedra that share corners with six equivalent TbSb2Pd4 octahedra, corners with sixteen equivalent TbSb2Pd3 trigonal bipyramids, and faces with eight equivalent TbSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Pd bond lengths are 3.04 Å. Both Tb–Sb bond lengths are 3.40 Å. In the second Tb site, Tb is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted TbSb2Pd3 trigonal bipyramids that share corners with four equivalent TbSb2Pd4 octahedra, corners with twelve equivalent TbSb2Pd3 trigonal bipyramids, edges with seven equivalent TbSb2Pd3 trigonal bipyramids, faces with two equivalent TbSb2Pd4 octahedra, and a faceface with one TbSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are one shorter (3.00 Å) and two longer (3.01 Å) Tb–Pd bond lengths. Both Tb–Sb bond lengths are 3.30 Å. Pd is bonded in a 8-coordinate geometry to eight Tb atoms. Sb is bonded in a distorted q6 geometry to ten Tb atoms.
DOI: 10.17188/1746457
title: Materials Data on Na2LiCeCl6 by Materials Project

description: (Na)2LiCeCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiCeCl6 framework. In the LiCeCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.72 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Ce3+ atom.
DOI: 10.17188/1746458
title: Materials Data on MnZn(SiO3)2 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: 10.17188/1746459
title: Materials Data on SrCa7TiMn7O22 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: 10.17188/1746461
title: Materials Data on Na2FePO4F by Materials Project

description: Na2FePO4F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. There are one shorter (2.38 Å) and one longer (2.55 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.84 Å. There are one shorter (2.36 Å) and one longer (2.44 Å) Na–F bond lengths. Fe2+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Fe2+, and one P5+ atom to form distorted ONa2FeP tetrahedra that share corners with six FNa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Fe2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two equivalent Fe2+ atoms to form FNa4Fe2 octahedra that share corners with six equivalent ONa2FeP tetrahedra and faces with two equivalent FNa4Fe2 octahedra. In the second F1- site, F1- is bonded to four Na1+ and two equivalent Fe2+ atoms to form distorted FNa4Fe2 octahedra that share corners with six equivalent ONa2FeP tetrahedra and faces with two equivalent FNa4Fe2 octahedra.
DOI: 10.17188/1746462
title: Materials Data on BaNdMn2O6 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: 10.17188/1746463
title: Materials Data on C by Materials Project

description: C crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one C ribbon oriented in the (1, 0, 0) direction. C is bonded in a linear geometry to two equivalent C atoms. Both C–C bond lengths are 1.28 Å.
DOI: 10.17188/1746464
title: Materials Data on TaO2F by Materials Project

description: TaO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.94 Å. Both Ta–F bond lengths are 2.05 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1746465
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.74 Å) Ce–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1746466
title: Materials Data on Ca3YTi4O12 by Materials Project

description: Ca3YTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.61 Å. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms.
DOI: 10.17188/1746467
title: Materials Data on LuSeF by Materials Project

description: LuSeF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to two equivalent Se2- and six equivalent F1- atoms to form LuSe2F6 hexagonal bipyramids that share corners with six equivalent LuSe6 octahedra and edges with six equivalent LuSe2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. Both Lu–Se bond lengths are 2.83 Å. All Lu–F bond lengths are 2.32 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent Se2- atoms to form LuSe6 octahedra that share corners with six equivalent LuSe2F6 hexagonal bipyramids and edges with six equivalent LuSe6 octahedra. All Lu–Se bond lengths are 2.80 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.
DOI: 10.17188/1746468
title: Materials Data on Hf2TiNi3 by Materials Project

description: Hf2TiNi3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a body-centered cubic geometry to eight Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.66–2.73 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to one Ti and eight Ni atoms. The Hf–Ti bond length is 2.78 Å. There are a spread of Hf–Ni bond distances ranging from 2.56–2.77 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to one Ti and eight Ni atoms. The Hf–Ti bond length is 2.86 Å. There are a spread of Hf–Ni bond distances ranging from 2.58–2.98 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Hf and eight Ni atoms. There are four shorter (2.99 Å) and four longer (3.12 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted cuboctahedral geometry to eight Ni atoms. There are four shorter (2.59 Å) and four longer (2.70 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.71 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to five Hf and three Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six Hf and two Ti atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to five Hf and three Ti atoms.
DOI: 10.17188/1746470
title: Materials Data on YbWBrO4 by Materials Project

description: YbWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two equivalent Br1- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.07 Å) and one longer (3.13 Å) Yb–Br bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.41 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. In the second W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+, one W6+, and one Br1- atom. The O–Br bond length is 2.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Yb3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one O2- atom.
DOI: 10.17188/1746471
title: Materials Data on NiPO4 by Materials Project

description: NiPO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one NiPO4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.03–2.33 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1746472
title: Materials Data on Ba(GaP)2 by Materials Project

description: BaGa2P2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six P3- atoms to form distorted edge-sharing BaP6 pentagonal pyramids. There are a spread of Ba–P bond distances ranging from 3.22–3.37 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.44–2.49 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.44–2.48 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 23–100°. In the second P3- site, P3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 22–100°.