cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313515
title: Materials Data on Na3AlSe3 by Materials Project

description: Na3AlSe3 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 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.59 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.91–3.51 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent AlSe4 tetrahedra, edges with two equivalent NaSe6 octahedra, and edges with two equivalent AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–Se bond distances ranging from 3.00–3.63 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent NaSe6 octahedra, edges with two equivalent NaSe6 octahedra, and an edgeedge with one AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Al–Se bond distances ranging from 2.37–2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to six Na1+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom.
DOI: 10.17188/1313516
title: Materials Data on K2PAu by Materials Project

description: K2AuP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent P3- atoms. Both K–Au bond lengths are 3.52 Å. There are a spread of K–P bond distances ranging from 3.32–3.70 Å. Au1+ is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent P3- atoms. Both Au–P bond lengths are 2.42 Å. P3- is bonded in a 2-coordinate geometry to eight equivalent K1+ and two equivalent Au1+ atoms.
DOI: 10.17188/1313517
title: Materials Data on YbAl2 by Materials Project

description: YbAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Yb–Al bond lengths are 3.31 Å. Al is bonded to six equivalent Yb and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlYb6Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1313518
title: Materials Data on Ca(AlGa)2 by Materials Project

description: Ca(GaAl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Ca–Ga bond lengths are 3.28 Å. All Ca–Al bond lengths are 3.49 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ca, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.49 Å. All Ga–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Ca and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing AlCa4Ga4 tetrahedra.
DOI: 10.17188/1313519
title: Materials Data on K2GeSe3 by Materials Project

description: K2GeSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with three equivalent KSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of K–Se bond distances ranging from 3.35–3.53 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.77 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, edges with two equivalent KSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–87°. There are a spread of Ge–Se bond distances ranging from 2.33–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeK5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the second Se2- site, Se2- is bonded to five K1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeK5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1313520
title: Materials Data on K2SnSe3 by Materials Project

description: K2SnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with three equivalent SnSe4 tetrahedra, edges with three equivalent KSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of K–Se bond distances ranging from 3.41–3.58 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.66 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, edges with two equivalent KSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–88°. There are a spread of Sn–Se bond distances ranging from 2.50–2.65 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeK5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded to five K1+ and one Sn4+ atom to form a mixture of corner and edge-sharing SeK5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–60°.
DOI: 10.17188/1313521
title: Materials Data on Cs6GaSb3 by Materials Project

description: Cs6GaSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.08–4.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.07–4.12 Å. In the fourth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.88–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.13–4.18 Å. In the sixth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 trigonal pyramids. There are one shorter (3.93 Å) and three longer (3.95 Å) Cs–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.66–2.73 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom.
DOI: 10.17188/1313522
title: Materials Data on Rb6AlSb3 by Materials Project

description: Rb6AlSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent Rb1+ and five Sb3- atoms. There are one shorter (3.82 Å) and two longer (3.87 Å) Rb–Rb bond lengths. There are a spread of Rb–Sb bond distances ranging from 3.99–4.01 Å. In the second Rb1+ site, Rb1+ is bonded to four Sb3- atoms to form distorted RbSb4 tetrahedra that share corners with two equivalent RbSb4 tetrahedra, corners with three equivalent RbRb3Sb4 trigonal pyramids, and edges with two equivalent RbSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.73–3.87 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Rb–Sb bond distances ranging from 3.92–3.98 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. There are one shorter (3.88 Å) and two longer (3.97 Å) Rb–Sb bond lengths. In the fifth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.68 Å) and one longer (3.73 Å) Rb–Sb bond lengths. In the sixth Rb1+ site, Rb1+ is bonded to three equivalent Rb1+ and four Sb3- atoms to form distorted RbRb3Sb4 trigonal pyramids that share corners with three equivalent RbSb4 tetrahedra, edges with two equivalent RbRb3Sb4 trigonal pyramids, and faces with two equivalent RbRb3Sb4 trigonal pyramids. There are a spread of Rb–Sb bond distances ranging from 3.78–3.82 Å. Al3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Al–Sb bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Rb1+ and one Al3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom.
DOI: 10.17188/1313523
title: Materials Data on Pr by Materials Project

description: Pr is Copper structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.71–3.74 Å. In the second Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.74 Å) Pr–Pr bond lengths. In the third Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are three shorter (3.71 Å) and two longer (3.74 Å) Pr–Pr bond lengths. In the fourth Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are two shorter (3.71 Å) and two longer (3.74 Å) Pr–Pr bond lengths. In the fifth Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are two shorter (3.71 Å) and three longer (3.74 Å) Pr–Pr bond lengths. In the sixth Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. The Pr–Pr bond length is 3.74 Å. In the seventh Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are two shorter (3.71 Å) and two longer (3.74 Å) Pr–Pr bond lengths.
DOI: 10.17188/1313524
title: Materials Data on Sr3BPO3 by Materials Project

description: Sr3BPO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent O2- atoms. All Sr–P bond lengths are 3.32 Å. All Sr–O bond lengths are 2.54 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent P3- and six equivalent O2- atoms to form corner-sharing SrP2O6 hexagonal bipyramids. Both Sr–P bond lengths are 3.20 Å. All Sr–O bond lengths are 2.66 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. P3- is bonded in a body-centered cubic geometry to eight Sr2+ atoms. O2- is bonded to four Sr2+ and one B3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4B trigonal bipyramids.
DOI: 10.17188/1313525
title: Materials Data on K2LiGaAs2 by Materials Project

description: K2LiGaAs2 is Matlockite-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.65 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent GaAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent GaAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.33–3.68 Å. Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with six equivalent KAs5 trigonal bipyramids, an edgeedge with one LiAs4 tetrahedra, edges with three equivalent GaAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.69 Å) and two longer (2.76 Å) Li–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with six equivalent KAs5 trigonal bipyramids, an edgeedge with one GaAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.57 Å) and two longer (2.61 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent Ga3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1313526
title: Materials Data on Ba4Na(BN2)3 by Materials Project

description: NaBa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form NaN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Na–N bond lengths are 2.64 Å. Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and faces with two equivalent NaN6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ba–N bond lengths are 2.90 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. N3- is bonded in a distorted single-bond geometry to one Na1+, four equivalent Ba2+, and one B3+ atom.
DOI: 10.17188/1313527
title: Materials Data on K2O by Materials Project

description: K2O is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing KO4 tetrahedra. All K–O bond lengths are 2.81 Å. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1313528
title: Materials Data on Sr2Si5N8 by Materials Project

description: Sr2Si5N8 is Chalcostibite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to ten N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.29 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.92 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.68 Å) and three longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Sr2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Si4+ atoms.
DOI: 10.17188/1313529
title: Materials Data on Ba2Si5N8 by Materials Project

description: Ba2Si5N8 is Chalcostibite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.22 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Ba2+ and two Si4+ atoms.
DOI: 10.17188/1313530
title: Materials Data on Ba3BPO3 by Materials Project

description: Ba3BPO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent O2- atoms. All Ba–P bond lengths are 3.49 Å. All Ba–O bond lengths are 2.77 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent P3- and six equivalent O2- atoms to form distorted corner-sharing BaP2O6 hexagonal bipyramids. Both Ba–P bond lengths are 3.43 Å. All Ba–O bond lengths are 2.80 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. P3- is bonded in a body-centered cubic geometry to eight Ba2+ atoms. O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1313531
title: Materials Data on TiBO3 by Materials Project

description: TiBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ti–O bond lengths are 2.08 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a trigonal planar geometry to two equivalent Ti3+ and one B3+ atom.
DOI: 10.17188/1313532
title: Materials Data on GaP by Materials Project

description: GaP is High Pressure Cadmuum Telluride structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ga3+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ga–P bond lengths are 2.63 Å. P3- is bonded to two equivalent Ga3+ and four equivalent P3- atoms to form a mixture of edge and corner-sharing PGa2P4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.56 Å) and two longer (2.57 Å) P–P bond lengths.
DOI: 10.17188/1313533
title: Materials Data on GaP by Materials Project

description: GaP is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent P3- atoms to form corner-sharing GaP4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.43 Å) Ga–P bond lengths. P3- is bonded to four equivalent Ga3+ atoms to form corner-sharing PGa4 trigonal pyramids.
DOI: 10.17188/1313535
title: Materials Data on NaNiO2 by Materials Project

description: NaNiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.38 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Ni–O bond lengths are 2.02 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ni3+ atoms to form a mixture of face, edge, and corner-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.