cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350767
title: Materials Data on SmTlCd by Materials Project

description: SmCdTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Cd and six equivalent Tl atoms to form a mixture of face and edge-sharing SmTl6Cd6 cuboctahedra. All Sm–Cd bond lengths are 3.43 Å. All Sm–Tl bond lengths are 3.43 Å. Cd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Tl atoms. All Cd–Tl bond lengths are 2.90 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms.
DOI: 10.17188/1350768
title: Materials Data on Ba9Y2(SiO4)6 by Materials Project

description: Ba9Y2Si6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent YO6 octahedra. All Ba–O bond lengths are 2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.31 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one BaO6 cuboctahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Y–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BaO6 cuboctahedra and corners with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Y3+, and one Si4+ atom.
DOI: 10.17188/1350769
title: Materials Data on Ba4GaN3O by Materials Project

description: Ba4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.06 Å. There are one shorter (2.73 Å) and one longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.27 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.61–3.44 Å. The Ba–O bond length is 3.22 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 14–20°. O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1350770
title: Materials Data on KAl(PO3)4 by Materials Project

description: KAl(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, 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 distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1350772
title: Materials Data on EuAl2O4 by Materials Project

description: EuAl2O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.54–3.13 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.83 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Eu2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Eu2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Eu2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu2+ and two Al3+ atoms.
DOI: 10.17188/1350798
title: Materials Data on Na2Mg2P3NO9 by Materials Project

description: Na2Mg2P3O9N crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one N3- and six O2- atoms. The Na–N bond length is 2.63 Å. There are three shorter (2.35 Å) and three longer (2.93 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.08 Å) and three longer (2.17 Å) Mg–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. The P–N bond length is 1.76 Å. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. N3- is bonded in a tetrahedral geometry to one Na1+ and three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1350799
title: Materials Data on BaZrO3 by Materials Project

description: BaZrO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.15 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Zr–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1350800
title: Materials Data on K2SN2O5 by Materials Project

description: K2N2SO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.21 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted bent 120 degrees geometry to one S2- and one O2- atom. The N–S bond length is 1.79 Å. The N–O bond length is 1.31 Å. In the second N5+ site, N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.30 Å. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2- atom.
DOI: 10.17188/1350801
title: Materials Data on AlB3N4 by Materials Project

description: AlB3N4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Al3+ is bonded to four equivalent N3- atoms to form AlN4 tetrahedra that share corners with twelve equivalent BN4 tetrahedra. All Al–N bond lengths are 1.79 Å. B3+ is bonded to four equivalent N3- atoms to form BN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight equivalent BN4 tetrahedra. All B–N bond lengths are 1.63 Å. N3- is bonded to one Al3+ and three equivalent B3+ atoms to form corner-sharing NAlB3 tetrahedra.
DOI: 10.17188/1350802
title: Materials Data on Al(PO3)3 by Materials Project

description: Al(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1350803
title: Materials Data on CaAl2SiO6 by Materials Project

description: CaAl2SiO6 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 2.40–2.58 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 2.39–2.57 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OCaAl3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1350804
title: Materials Data on K2Ca4Si8O21 by Materials Project

description: K2Ca4Si8O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.41 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one Si4+ atom.
DOI: 10.17188/1350805
title: Materials Data on Eu3AlO5 by Materials Project

description: Eu3AlO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.33+ sites. In the first Eu+2.33+ site, Eu+2.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.73 Å. In the second Eu+2.33+ site, Eu+2.33+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.78 Å) and eight longer (2.81 Å) Eu–O bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Eu+2.33+ atoms to form corner-sharing OEu6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Eu+2.33+ and one Al3+ atom.
DOI: 10.17188/1350806
title: Materials Data on Cs4ZnO3 by Materials Project

description: Cs4ZnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.04 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.94–3.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.16 Å. Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom.
DOI: 10.17188/1350807
title: Materials Data on K8PO3 by Materials Project

description: K8PO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to one P2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KPO3 tetrahedra. The K–P bond length is 3.13 Å. All K–O bond lengths are 2.92 Å. P2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1350808
title: Materials Data on TaN2 by Materials Project

description: TaN2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent NN8 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to eight N+2.50- atoms to form NN8 hexagonal bipyramids that share corners with eight equivalent NN8 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. There are six shorter (2.73 Å) and two longer (2.80 Å) N–N bond lengths. In the second N+2.50- site, N+2.50- is bonded in a square co-planar geometry to four equivalent Ta5+ and two equivalent N+2.50- atoms.