cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307982
title: Materials Data on BaTe3 by Materials Project

description: BaTe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to twelve Te atoms. There are a spread of Ba–Te bond distances ranging from 3.65–4.07 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to four equivalent Ba and two equivalent Te atoms. There are one shorter (2.85 Å) and one longer (3.50 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a 2-coordinate geometry to four equivalent Ba and four equivalent Te atoms.
DOI: 10.17188/1307983
title: Materials Data on K2SiP2 by Materials Project

description: K2SiP2 crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of eight kalium molecules and two SiP2 ribbons oriented in the (1, 0, 0) direction. In each SiP2 ribbon, Si4- is bonded in a 4-coordinate geometry to four equivalent P1+ atoms. All Si–P bond lengths are 2.29 Å. P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms.
DOI: 10.17188/1307984
title: Materials Data on Ba(PPd)2 by Materials Project

description: Ba(PdP)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.47 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.47 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.40 Å.
DOI: 10.17188/1307985
title: Materials Data on Ba(AsPd)2 by Materials Project

description: BaPd2As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.49 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and two equivalent As3- atoms. There are one shorter (2.70 Å) and one longer (3.10 Å) As–As bond lengths.
DOI: 10.17188/1307986
title: Materials Data on Ti5TlSe8 by Materials Project

description: Ti5TlSe8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent TiSe6 octahedra, edges with four equivalent TlSe10 cuboctahedra, and edges with six TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.58 Å) and two longer (2.60 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with three equivalent TlSe10 cuboctahedra, corners with four equivalent TiSe6 octahedra, an edgeedge with one TlSe10 cuboctahedra, edges with six TiSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–Se bond distances ranging from 2.50–2.76 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent TlSe10 cuboctahedra, corners with six TiSe6 octahedra, edges with four equivalent TiSe6 octahedra, a faceface with one TlSe10 cuboctahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–Se bond distances ranging from 2.51–2.67 Å. Tl1+ is bonded to ten Se2- atoms to form distorted TlSe10 cuboctahedra that share corners with fourteen TiSe6 octahedra, edges with six TiSe6 octahedra, faces with two equivalent TlSe10 cuboctahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Tl–Se bond distances ranging from 3.48–3.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ti3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1307987
title: Materials Data on Rb2TeO3 by Materials Project

description: Rb2TeO3 is Krennerite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form face-sharing RbO6 octahedra. There are two shorter (2.84 Å) and four longer (2.86 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.45 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- atoms to form face-sharing RbO6 octahedra. There are two shorter (2.90 Å) and four longer (3.09 Å) Rb–O bond lengths. Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Te4+ atom.
DOI: 10.17188/1307988
title: Materials Data on TlPS3 by Materials Project

description: TlPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.38–3.79 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.15 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Tl1+ and two equivalent P5+ atoms.
DOI: 10.17188/1307989
title: Materials Data on RuO2 by Materials Project

description: RuO2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ru–O bond length. O2- is bonded in a trigonal planar geometry to three equivalent Ru4+ atoms.
DOI: 10.17188/1307990
title: Materials Data on La(NiP)2 by Materials Project

description: LaNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.09 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.31 Å. P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.51 Å.
DOI: 10.17188/1307991
title: Materials Data on VP4 by Materials Project

description: VP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V4+ is bonded to six P1- atoms to form edge-sharing VP6 octahedra. There are a spread of V–P bond distances ranging from 2.35–2.42 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 4-coordinate geometry to one V4+ and three P1- atoms. There are two shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 4-coordinate geometry to two equivalent V4+ and two P1- atoms. The P–P bond length is 2.22 Å.
DOI: 10.17188/1307992
title: Materials Data on Na5ReO6 by Materials Project

description: Na5ReO6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.32 Å) and two longer (2.80 Å) Na–O bond lengths. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.91 Å) and four longer (1.93 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Re7+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Re7+ atom to form a mixture of distorted corner and edge-sharing ONa5Re octahedra. The corner-sharing octahedra tilt angles range from 0–16°.
DOI: 10.17188/1307993
title: Materials Data on CaPtF6 by Materials Project

description: CaPtF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ca–F bond lengths are 2.29 Å. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Pt–F bond lengths are 1.97 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Pt4+ atom.
DOI: 10.17188/1307994
title: Materials Data on ZnPtF6 by Materials Project

description: PtZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Pt–F bond lengths are 1.98 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Zn–F bond lengths are 2.06 Å. F1- is bonded in a bent 150 degrees geometry to one Pt4+ and one Zn2+ atom.
DOI: 10.17188/1307995
title: Materials Data on Na2ZnS2 by Materials Project

description: Na2ZnS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.13 Å. Zn2+ is bonded to four equivalent S2- atoms to form edge-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to five equivalent Na1+ and two equivalent Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing SNa5Zn2 pentagonal bipyramids.
DOI: 10.17188/1307996
title: Materials Data on BaAl4S7 by Materials Project

description: BaAl4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.36–3.91 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.22–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ba2+ and three Al3+ atoms.
DOI: 10.17188/1307997
title: Materials Data on NaGdS2 by Materials Project

description: NaGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.96 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Gd–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SNa3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307998
title: Materials Data on Ba3Yb4O9 by Materials Project

description: Ba3Yb4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.79 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.72 Å) and three longer (2.78 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (3.21 Å) Ba–O bond lengths. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.34 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.31 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.39 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Yb3+ atoms to form distorted OBaYb3 tetrahedra that share corners with four equivalent OBaYb3 tetrahedra, corners with four equivalent OBa3Yb2 trigonal bipyramids, edges with two equivalent OBaYb3 tetrahedra, and an edgeedge with one OBa3Yb2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and three Yb3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Yb3+ atoms to form distorted OBa3Yb2 trigonal bipyramids that share corners with four equivalent OBaYb3 tetrahedra, corners with two equivalent OBa3Yb2 trigonal bipyramids, an edgeedge with one OBaYb3 tetrahedra, and edges with four equivalent OBa3Yb2 trigonal bipyramids.
DOI: 10.17188/1307999
title: Materials Data on K2P3 by Materials Project

description: K2P3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight P+0.67- atoms to form a mixture of distorted edge, face, and corner-sharing KP8 hexagonal bipyramids. There are four shorter (3.47 Å) and four longer (3.51 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of K–P bond distances ranging from 3.36–3.46 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to six K1+ and two P+0.67- atoms. Both P–P bond lengths are 2.17 Å. In the second P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to six K1+ and two equivalent P+0.67- atoms.
DOI: 10.17188/1308000
title: Materials Data on KNa2BO3 by Materials Project

description: KNa2BO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.83 Å) and two longer (3.13 Å) K–O bond lengths. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are three shorter (2.33 Å) and two longer (2.47 Å) Na–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, four equivalent Na1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+, two equivalent Na1+, and one B3+ atom.
DOI: 10.17188/1308001
title: Materials Data on KPS3 by Materials Project

description: KPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.49–3.77 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.16 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two equivalent P5+ atoms.
DOI: 10.17188/1308002
title: Materials Data on Yb2CdSe4 by Materials Project

description: Yb2CdSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent YbSe6 octahedra. All Yb–Se bond lengths are 2.91 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cd–Se bond lengths are 2.67 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Yb3+ and one Cd2+ atom.
DOI: 10.17188/1308003
title: Materials Data on Lu2CdS4 by Materials Project

description: Lu2CdS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent CdS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.69 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–S bond lengths are 2.58 Å. S2- is bonded to three equivalent Lu3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SLu3Cd trigonal pyramids.
DOI: 10.17188/1308004
title: Materials Data on Ba2Ca(BO2)6 by Materials Project

description: Ba2Ca(B3O6)2 crystallizes in the trigonal R-3 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 2.82–3.01 Å. Ca2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one B3+ atom.
DOI: 10.17188/1308005
title: Materials Data on Yb2MgS4 by Materials Project

description: MgYb2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–S bond lengths are 2.47 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.78 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Yb3+ atoms.
DOI: 10.17188/1308006
title: Materials Data on CdGeO3 by Materials Project

description: CdGeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.23 Å) and three longer (2.52 Å) Cd–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form edge-sharing GeO6 octahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ge–O bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1308007
title: Materials Data on Sr(ZnP)2 by Materials Project

description: Sr(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent P3- atoms to form SrP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent SrP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Sr–P bond lengths are 3.08 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SrP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are three shorter (2.47 Å) and one longer (2.53 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Sr2+ and four equivalent Zn2+ atoms.