cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203274
title: Materials Data on Na3VS4 by Materials Project

description: Na3VS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with eight equivalent NaS7 pentagonal bipyramids, corners with two equivalent VS4 tetrahedra, edges with six NaS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, and edges with two equivalent VS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.89–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.11 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS6 octahedra, a cornercorner with one NaS7 pentagonal bipyramid, corners with four equivalent VS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with three equivalent NaS7 pentagonal bipyramids, an edgeedge with one VS4 tetrahedra, and a faceface with one NaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Na–S bond distances ranging from 2.85–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to seven S2- atoms to form distorted NaS7 pentagonal bipyramids that share corners with five NaS6 octahedra, corners with two equivalent NaS7 pentagonal bipyramids, a cornercorner with one VS4 tetrahedra, edges with four NaS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, edges with three equivalent VS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Na–S bond distances ranging from 2.98–3.29 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with five NaS6 octahedra, a cornercorner with one NaS7 pentagonal bipyramid, edges with two NaS6 octahedra, and edges with three equivalent NaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–78°. There are a spread of V–S bond distances ranging from 2.15–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SNa5V octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom.
DOI: 10.17188/1203275
title: Materials Data on KTe2F9 by Materials Project

description: KTe2F9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.18 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.06 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.66 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to one K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and two Te4+ atoms.
DOI: 10.17188/1203276
title: Materials Data on H3N by Materials Project

description: NH3 is Ammonia structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia molecules. N3- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1203277
title: Materials Data on MoCl5 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: 10.17188/1203278
title: Materials Data on Li4NCl by Materials Project

description: Li4NCl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent NLi8 hexagonal bipyramids and edges with six equivalent ClLi6 octahedra.
DOI: 10.17188/1203279
title: Materials Data on Li5NCl2 by Materials Project

description: Li5NCl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six Li1+ atoms to form ClLi6 octahedra that share corners with three equivalent NLi8 hexagonal bipyramids, corners with three equivalent ClLi6 octahedra, and edges with nine equivalent ClLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1203280
title: Materials Data on Zr2CoP by Materials Project

description: Zr2CoP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent P atoms. There are a spread of Zr–Co bond distances ranging from 2.65–2.86 Å. There are two shorter (2.76 Å) and one longer (2.81 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.69 Å) and one longer (2.88 Å) Zr–Co bond lengths. There are a spread of Zr–P bond distances ranging from 2.74–2.80 Å. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Co atoms.
DOI: 10.17188/1203281
title: Materials Data on Zr2NiP by Materials Project

description: Zr2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.73 Å) and one longer (2.88 Å) Zr–Ni bond lengths. There are a spread of Zr–P bond distances ranging from 2.72–2.84 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Zr–Ni bond distances ranging from 2.69–2.83 Å. There are two shorter (2.74 Å) and one longer (2.85 Å) Zr–P bond lengths. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms.
DOI: 10.17188/1203282
title: Materials Data on Hf2CoP by Materials Project

description: Hf2CoP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent P atoms. There are a spread of Hf–Co bond distances ranging from 2.63–2.86 Å. There are two shorter (2.73 Å) and one longer (2.80 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.65 Å) and one longer (2.85 Å) Hf–Co bond lengths. There are three shorter (2.71 Å) and one longer (2.78 Å) Hf–P bond lengths. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms.
DOI: 10.17188/1203283
title: Materials Data on TlB3O5 by Materials Project

description: TlB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.40 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms.
DOI: 10.17188/1203449
title: Materials Data on NaTa3N5 by Materials Project

description: NaTa3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.57 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Ta–N bond distances ranging from 2.00–2.42 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ta–N bond distances ranging from 2.07–2.15 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Na1+ and three Ta+4.67+ atoms to form distorted NNa2Ta3 trigonal bipyramids that share corners with twelve NNaTa4 trigonal bipyramids, edges with six NNaTa4 trigonal bipyramids, and a faceface with one NNa2Ta3 trigonal bipyramid. In the third N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids.
DOI: 10.17188/1203450
title: Materials Data on Si3P2Pt by Materials Project

description: PtSi3P2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.47 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.47 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Pt2+ and three P5+ atoms to form corner-sharing SiP3Pt tetrahedra. There are one shorter (2.27 Å) and two longer (2.30 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to two Pt2+, one Si4-, and one P5+ atom to form distorted SiSiPPt2 tetrahedra that share corners with four SiP3Pt tetrahedra and an edgeedge with one SiSi2Pt2 tetrahedra. The Si–Si bond length is 2.37 Å. The Si–P bond length is 2.32 Å. In the third Si4- site, Si4- is bonded to two Pt2+ and two Si4- atoms to form distorted SiSi2Pt2 tetrahedra that share corners with three SiP3Pt tetrahedra and an edgeedge with one SiSiPPt2 tetrahedra. The Si–Si bond length is 2.36 Å. In the fourth Si4- site, Si4- is bonded in a 4-coordinate geometry to one Pt2+, one Si4-, and two P5+ atoms. There are one shorter (2.30 Å) and one longer (2.34 Å) Si–P bond lengths. In the fifth Si4- site, Si4- is bonded to one Pt2+ and three P5+ atoms to form corner-sharing SiP3Pt tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.30 Å. In the sixth Si4- site, Si4- is bonded to one Pt2+ and three P5+ atoms to form corner-sharing SiP3Pt tetrahedra. There are two shorter (2.25 Å) and one longer (2.28 Å) Si–P bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the third P5+ site, P5+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.
DOI: 10.17188/1203451
title: Materials Data on TiAg2O3 by Materials Project

description: Ag2OTiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi2Ag2 tetrahedra, an edgeedge with one OTi2Ag2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ag2 tetrahedra.
DOI: 10.17188/1203453
title: Materials Data on Ag2TeS3 by Materials Project

description: Ag2TeS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.82 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with five equivalent TeS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.54–2.71 Å. Te4+ is bonded to four S2- atoms to form distorted TeS4 trigonal pyramids that share corners with five equivalent AgS4 tetrahedra and corners with two equivalent TeS4 trigonal pyramids. There are a spread of Te–S bond distances ranging from 2.38–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Te4+ atom to form corner-sharing SAg3Te tetrahedra. In the second S2- site, S2- is bonded to two Ag1+ and two equivalent Te4+ atoms to form distorted corner-sharing SAg2Te2 tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one Te4+ atom.
DOI: 10.17188/1203454
title: Materials Data on SrBiO3 by Materials Project

description: SrBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are two shorter (2.33 Å) and four longer (2.35 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are four shorter (2.17 Å) and two longer (2.18 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Sr and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr and two Bi atoms. In the third O site, O is bonded to two equivalent Sr and two Bi atoms to form distorted corner-sharing OSr2Bi2 tetrahedra.
DOI: 10.17188/1203455
title: Materials Data on Li3Si3Ag2 by Materials Project

description: Li3Ag2Si3 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six Si atoms. All Li–Si bond lengths are 2.71 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.71 Å. Ag is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Si atoms. Both Ag–Si bond lengths are 2.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Li atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.
DOI: 10.17188/1203456
title: Materials Data on Li3Ag2Ge3 by Materials Project

description: Li3Ag2Ge3 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.79 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. In the second Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. In the third Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. In the fourth Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Li and four Ag atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Li and four Ag atoms.
DOI: 10.17188/1203457
title: Materials Data on Sr(NiP)2 by Materials Project

description: SrNi2P2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.16 Å) and four longer (3.19 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Sr–P bond lengths are 3.24 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Sr2+ and four Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four Ni2+, and one P3- atom. The P–P bond length is 2.51 Å.