cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192196
title: Materials Data on Zn3(AsO4)2 by Materials Project

description: Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 1.99–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent AsO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom.
DOI: 10.17188/1192197
title: Materials Data on RbNa2Si17 by Materials Project

description: RbNa2Si17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twenty-eight Si atoms. There are twelve shorter (3.96 Å) and sixteen longer (4.04 Å) Rb–Si bond lengths. Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to one Rb, three equivalent Na, and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Rb, two equivalent Na, and four Si atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths.
DOI: 10.17188/1192198
title: Materials Data on Nb3AgO8 by Materials Project

description: AgNb3O8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO8 hexagonal bipyramids, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO8 hexagonal bipyramids, and edges with two equivalent NbO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.40 Å. In the second Nb5+ site, Nb5+ is bonded to eight O2- atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO8 hexagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. There are four shorter (2.11 Å) and four longer (2.12 Å) Nb–O bond lengths. Ag1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.79 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms.
DOI: 10.17188/1192199
title: Materials Data on EuNi5As3 by Materials Project

description: EuNi5As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Eu–As bond distances ranging from 3.12–3.40 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.28–2.45 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Ni–As bond lengths are 2.43 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Ni+1.40+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Eu2+ and six Ni+1.40+ atoms.
DOI: 10.17188/1192200
title: Materials Data on Na3WN3 by Materials Project

description: Na3WN3 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 2.44–2.73 Å. In the second 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 2.47–3.02 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 2.38–2.90 Å. In the fourth 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 2.36–2.64 Å. In the fifth 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 2.46–2.64 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 2.51–2.71 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and two W6+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°.
DOI: 10.17188/1192201
title: Materials Data on ZnAu by Materials Project

description: AuZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Au–Zn bond lengths are 2.77 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1192202
title: Materials Data on Nb5Ge3 by Materials Project

description: Nb5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.71–2.98 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ge atoms. Both Nb–Nb bond lengths are 2.59 Å. All Nb–Ge bond lengths are 2.73 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å.
DOI: 10.17188/1192203
title: Materials Data on K3Na2SnP3 by Materials Project

description: K3Na2SnP3 is Matlockite-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of K–P bond distances ranging from 3.33–3.70 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.38–3.46 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, edges with two NaP4 tetrahedra, and edges with two equivalent SnP4 tetrahedra. There are two shorter (2.90 Å) and two longer (2.93 Å) Na–P bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent P3- atoms to form NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.91 Å) and two longer (3.01 Å) Na–P bond lengths. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share corners with four NaP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.64 Å) Sn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to five K1+, three Na1+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four K1+, two equivalent Na1+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1192204
title: Materials Data on Tl3PS4 by Materials Project

description: Tl3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.69 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tl1+ and one P5+ atom to form distorted edge-sharing STl5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P5+ atom.
DOI: 10.17188/1192206
title: Materials Data on Ga7Ni3 by Materials Project

description: Ni3Ga7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ni is bonded in a 9-coordinate geometry to one Ni and eight Ga atoms. The Ni–Ni bond length is 2.54 Å. There are four shorter (2.47 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ni atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ni and four equivalent Ga atoms. There are one shorter (2.59 Å) and three longer (2.74 Å) Ga–Ga bond lengths.
DOI: 10.17188/1192207
title: Materials Data on K3Ta3Si2O13 by Materials Project

description: K3Ta3Si2O13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.37 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There is three shorter (1.62 Å) and one longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four K1+, one Ta5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1192208
title: Materials Data on LaMn3Ni2 by Materials Project

description: LaNi2Mn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Mn and six equivalent Ni atoms. There are six shorter (3.18 Å) and six longer (3.36 Å) La–Mn bond lengths. All La–Ni bond lengths are 3.20 Å. In the second La site, La is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All La–Ni bond lengths are 2.84 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms. All Mn–Ni bond lengths are 2.54 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent La and four equivalent Ni atoms. All Mn–Ni bond lengths are 2.54 Å. Ni is bonded in a 7-coordinate geometry to three La and six Mn atoms.
DOI: 10.17188/1192209
title: Materials Data on Ba6Ga5N by Materials Project

description: Ba6Ga5N crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba is bonded in a distorted single-bond geometry to five Ga and one N atom. There are a spread of Ba–Ga bond distances ranging from 3.50–3.72 Å. The Ba–N bond length is 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Ba and four Ga atoms. There are two shorter (2.74 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ga atoms. N is bonded in an octahedral geometry to six equivalent Ba atoms.
DOI: 10.17188/1192210
title: Materials Data on Mg13Ir3 by Materials Project

description: Mg13Ir3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the second Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1192211
title: Materials Data on Na5GeAs3 by Materials Project

description: Na5GeAs3 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 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.97–3.53 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.04–3.55 Å. In the third Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent GeAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, edges with two equivalent GeAs4 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 3.14–3.35 Å. In the fourth 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 GeAs4 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 2.98–3.10 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–2.97 Å. Ge4+ is bonded to four As3- atoms to form GeAs4 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 GeAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Ge–As bond distances ranging from 2.47–2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Ge4+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom.
DOI: 10.17188/1192212
title: Materials Data on Rb3PS4 by Materials Project

description: Rb3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.58 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one P5+ atom to form edge-sharing SRb5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one P5+ atom.
DOI: 10.17188/1192213
title: Materials Data on KNpN3O11 by Materials Project

description: KNpN3O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to fourteen O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.37 Å. Np6+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.79 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Np6+ atom.
DOI: 10.17188/1192215
title: Materials Data on Ba2CdSe3 by Materials Project

description: Ba2CdSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with three equivalent BaSe7 pentagonal bipyramids, corners with four equivalent CdSe4 tetrahedra, edges with eleven BaSe7 pentagonal bipyramids, and edges with three equivalent CdSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.26–3.58 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with seven BaSe7 pentagonal bipyramids, edges with seven BaSe7 pentagonal bipyramids, edges with four equivalent CdSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.37–3.49 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with two equivalent CdSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.67–2.72 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the second Se2- site, Se2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 52–57°. In the third Se2- site, Se2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 22–57°.
DOI: 10.17188/1192216
title: Materials Data on K2ZrGe2O7 by Materials Project

description: K2ZrGe2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.24 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Zr4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one Ge4+ atom.