cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1265005
title: Materials Data on CsBrF6 by Materials Project

description: CsBrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent BrF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent BrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (3.20 Å) and six longer (3.36 Å) Cs–F bond lengths. Br5+ is bonded to six equivalent F1- atoms to form BrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Br–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Br5+ atom.
DOI: 10.17188/1265007
title: Materials Data on Na5HfAs3 by Materials Project

description: Na5HfAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.36 Å. In the second Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent HfAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, edges with two equivalent HfAs4 tetrahedra, edges with four NaAs4 tetrahedra, and an edgeedge with one NaAs5 trigonal bipyramid. There are a spread of Na–As bond distances ranging from 3.19–3.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.04–3.34 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent HfAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one HfAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–2.99 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NaAs4 tetrahedra, corners with five equivalent HfAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.98–3.12 Å. Hf4+ is bonded to four As3- atoms to form HfAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one HfAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.59–2.65 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Na1+ and one Hf4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Hf4+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Hf4+ atom.
DOI: 10.17188/1265008
title: Materials Data on KTi2(PO4)3 by Materials Project

description: KTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.78 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1265009
title: Materials Data on Sb3O2F5 by Materials Project

description: Sb3O2F5 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sb3O2F5 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.97 Å) and two longer (2.14 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.00 Å. There are a spread of Sb–F bond distances ranging from 1.98–2.37 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.06–2.29 Å. The Sb–F bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1265010
title: Materials Data on CeVO4 by Materials Project

description: CeVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.69 Å. V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce3+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ce3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent V5+ atoms.
DOI: 10.17188/1265012
title: Materials Data on LaSiAs3 by Materials Project

description: LaSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.10–3.41 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.09–3.37 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four La3+ and two equivalent As+2.33- atoms. Both As–As bond lengths are 2.56 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four La3+ and two equivalent As+2.33- atoms.
DOI: 10.17188/1265014
title: Materials Data on SbBr5F6 by Materials Project

description: SbF6(Br)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty hydrobromic acid molecules and four SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1265017
title: Materials Data on LiGe2(PO4)3 by Materials Project

description: LiGe2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.23 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1265019
title: Materials Data on Cs2U(Cl2O)2 by Materials Project

description: Cs2UO2Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight equivalent Cl1- atoms. The Cs–O bond length is 3.41 Å. There are a spread of Cs–Cl bond distances ranging from 3.64–3.77 Å. U6+ is bonded in a distorted octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both U–O bond lengths are 1.81 Å. All U–Cl bond lengths are 2.68 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.
DOI: 10.17188/1265020
title: Materials Data on CaYbInSe4 by Materials Project

description: CaYbInSe4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with four equivalent CaSe6 octahedra, corners with four equivalent YbSe6 octahedra, corners with four equivalent InSe4 tetrahedra, edges with two equivalent YbSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ca–Se bond distances ranging from 2.93–3.01 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent CaSe6 octahedra, corners with two equivalent InSe4 tetrahedra, edges with two equivalent CaSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent YbSe6 octahedra, corners with four equivalent CaSe6 octahedra, an edgeedge with one CaSe6 octahedra, and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of In–Se bond distances ranging from 2.58–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ca2+, two equivalent Yb3+, and one In3+ atom to form distorted corner-sharing SeCaYb2In trigonal pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Yb3+, and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Yb3+, and one In3+ atom.
DOI: 10.17188/1265021
title: Materials Data on CaYbInS4 by Materials Project

description: CaYbInS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalent YbS6 octahedra, corners with four equivalent InS4 tetrahedra, edges with two equivalent YbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ca–S bond distances ranging from 2.81–2.90 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (2.80 Å) and two longer (2.82 Å) Yb–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–S bond distances ranging from 2.44–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+, two equivalent Yb3+, and one In3+ atom to form distorted corner-sharing SCaYb2In trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Yb3+, and one In3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Yb3+, and one In3+ atom.
DOI: 10.17188/1265022
title: Materials Data on BaLaGaO4 by Materials Project

description: BaLaGaO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.20 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.82 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one Ga3+ atom.
DOI: 10.17188/1265023
title: Materials Data on BaNdGaO4 by Materials Project

description: BaNdGaO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.26 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.79 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom.
DOI: 10.17188/1265024
title: Materials Data on KZr2(AsO4)3 by Materials Project

description: KZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.87 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one As5+ atom.
DOI: 10.17188/1265025
title: Materials Data on InGaBr4 by Materials Project

description: InGaBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two InGaBr4 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.42 Å) and two longer (3.46 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.34 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom.
DOI: 10.17188/1265026
title: Materials Data on Th(TeO3)2 by Materials Project

description: ThTe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.65 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Th4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Te4+ atom.
DOI: 10.17188/1265029
title: Materials Data on Na3MoN3 by Materials Project

description: Na3MoN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–3.01 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.60 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.83–1.96 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.82–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the second N3- site, N3- is bonded to five Na1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NNa5Mo octahedra. The corner-sharing octahedra tilt angles range from 47–59°. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the fourth N3- site, N3- is bonded to five Na1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NNa5Mo octahedra. The corner-sharing octahedra tilt angles range from 47–59°. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to five Na1+ and two Mo6+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Mo6+ atoms.
DOI: 10.17188/1265031
title: Materials Data on SrNi9P5 by Materials Project

description: SrNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Sr–P bond lengths are 3.33 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.51 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.