cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206424
title: Materials Data on Ag2S by Materials Project

description: Ag2S crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.74 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.51 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.10 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.76 Å. In the sixth 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 2.53–2.93 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms.
DOI: 10.17188/1206426
title: Materials Data on CsNO2 by Materials Project

description: CsNO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.61 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one N3+ atom.
DOI: 10.17188/1206427
title: Materials Data on CuBr by Materials Project

description: CuBr is Zincblende, Sphalerite structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Br1- atoms to form corner-sharing CuBr4 tetrahedra. All Cu–Br bond lengths are 2.47 Å. Br1- is bonded to four equivalent Cu1+ atoms to form corner-sharing BrCu4 tetrahedra.
DOI: 10.17188/1206428
title: Materials Data on Ag2S by Materials Project

description: Ag2S crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.51 Å) and one longer (2.77 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.51 Å) and one longer (2.75 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1206429
title: Materials Data on HfTe2 by Materials Project

description: HfTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one HfTe2 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to six equivalent Te2- atoms to form edge-sharing HfTe6 octahedra. All Hf–Te bond lengths are 2.90 Å. Te2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1206430
title: Materials Data on LaMgNi4 by Materials Project

description: LaMgNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Ni atoms. All Mg–La bond lengths are 3.08 Å. All Mg–Ni bond lengths are 2.95 Å. La is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. Ni is bonded to three equivalent Mg, three equivalent La, and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiLa3Mg3Ni6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.55 Å) Ni–Ni bond lengths.
DOI: 10.17188/1206431
title: Materials Data on Y2S3 by Materials Project

description: Y2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.20 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.01 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Y3+ atoms. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge, face, and corner-sharing SY5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge, face, and corner-sharing SY5 square pyramids.
DOI: 10.17188/1206432
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1206434
title: Materials Data on Cu8O7 by Materials Project

description: Cu8O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.01 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra.
DOI: 10.17188/1206435
title: Materials Data on La2S3 by Materials Project

description: La2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.91–3.12 Å. In the second La3+ site, La3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.93–3.17 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5 square pyramids.
DOI: 10.17188/1206436
title: Materials Data on AgTe4Au by Materials Project

description: AuAgTe4 is Sylvanite structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Au1+ is bonded to six Te+0.50- atoms to form distorted AuTe6 octahedra that share edges with two equivalent AuTe6 octahedra and edges with four equivalent AgTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.71–3.43 Å. Ag1+ is bonded to six Te+0.50- atoms to form distorted AgTe6 octahedra that share edges with two equivalent AgTe6 octahedra and edges with four equivalent AuTe6 octahedra. There are a spread of Ag–Te bond distances ranging from 2.80–3.30 Å. There are two inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two equivalent Au1+, one Ag1+, and one Te+0.50- atom. The Te–Te bond length is 2.85 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Au1+, two equivalent Ag1+, and one Te+0.50- atom.
DOI: 10.17188/1206437
title: Materials Data on Nb16N13 by Materials Project

description: Nb16N13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nb+2.44+ sites. In the first Nb+2.44+ site, Nb+2.44+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.18–2.23 Å. In the second Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. There are four shorter (2.22 Å) and one longer (2.25 Å) Nb–N bond lengths. In the third Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with two equivalent NbN6 octahedra, corners with five NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–N bond distances ranging from 2.21–2.28 Å. In the fourth Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.19–2.30 Å. In the fifth Nb+2.44+ site, Nb+2.44+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent NbN5 square pyramids, and edges with eight NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.18–2.22 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1206438
title: Materials Data on Tb(CoSi)2 by Materials Project

description: TbCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.02 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1206448
title: Materials Data on Tb2O3 by Materials Project

description: Tb2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.33 Å. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1206449
title: Materials Data on Tm2S3 by Materials Project

description: Tm2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.68–3.17 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.71–2.99 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.72–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted face, edge, and corner-sharing STm5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Tm3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms.
DOI: 10.17188/1206450
title: Materials Data on Fe7O8 by Materials Project

description: Fe7O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. All Fe–O bond lengths are 2.15 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.19 Å) and four longer (2.20 Å) Fe–O bond lengths. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra and edges with twelve equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine equivalent OFe5 square pyramids, edges with four equivalent OFe6 octahedra, and edges with four equivalent OFe5 square pyramids.
DOI: 10.17188/1206451
title: Materials Data on Sm2F by Materials Project

description: Sm2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Sm2F sheets oriented in the (1, 0, 0) direction. In two of the Sm2F sheets, there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a trigonal non-coplanar geometry to three F atoms. There are two shorter (2.36 Å) and one longer (2.40 Å) Sm–F bond lengths. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.41 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.38 Å. In the fifth Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the sixth Sm site, Sm is bonded in a single-bond geometry to one F atom. The Sm–F bond length is 2.39 Å. There are three inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the third F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In two of the Sm2F sheets, there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a linear geometry to two F atoms. Both Sm–F bond lengths are 2.37 Å. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.39 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra.
DOI: 10.17188/1206452
title: Materials Data on H2O by Materials Project

description: H2O is Cuprite structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two water molecules. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent H1+ atoms.
DOI: 10.17188/1206453
title: Materials Data on Yb(GePd)2 by Materials Project

description: YbPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Yb–Pd bond lengths are 3.33 Å. All Yb–Ge bond lengths are 3.31 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.52 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1206454
title: Materials Data on Zr7Sb4 by Materials Project

description: Zr7Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.06 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.20 Å. In the fifth Zr site, Zr is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–Sb bond distances ranging from 2.97–3.08 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.00 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1206455
title: Materials Data on Li10Zn4O9 by Materials Project

description: Li10Zn4O9 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.97 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent ZnO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.03 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zn2+ atoms to form OZn4 tetrahedra that share corners with eight equivalent OLi4Zn2 octahedra and corners with four equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second O2- site, O2- is bonded to six Li1+ and one Zn2+ atom to form distorted OLi6Zn pentagonal bipyramids that share corners with two equivalent OLi4Zn2 octahedra, a cornercorner with one OZn4 tetrahedra, edges with four equivalent OLi4Zn2 octahedra, and edges with five equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zn2+ atoms to form distorted OLi4Zn2 octahedra that share corners with two equivalent OLi4Zn2 octahedra, corners with two equivalent OLi6Zn pentagonal bipyramids, corners with two equivalent OZn4 tetrahedra, edges with two equivalent OLi4Zn2 octahedra, and edges with four equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°.
DOI: 10.17188/1206457
title: Materials Data on Sr(FeP)2 by Materials Project

description: SrFe2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Sr–P bond lengths are 3.22 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.20 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms.