cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274937
title: Materials Data on Yb2CdSb2 by Materials Project

description: Yb2CdSb2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven equivalent YbSb6 octahedra, corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, edges with four equivalent YbSb5 square pyramids, edges with four equivalent CdSb4 tetrahedra, and a faceface with one YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.23 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with two equivalent YbSb6 octahedra, corners with seven equivalent YbSb5 square pyramids, corners with six equivalent CdSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three equivalent CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.78 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four equivalent CdSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with four equivalent YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 19–70°. There are a spread of Cd–Sb bond distances ranging from 2.85–3.01 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Yb2+ and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1274938
title: Materials Data on CsErZnTe3 by Materials Project

description: CsErZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.17 Å. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with two equivalent ErTe6 octahedra, edges with two equivalent ErTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. All Er–Te bond lengths are 3.09 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent ErTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Er3+, and one Zn2+ atom.
DOI: 10.17188/1274939
title: Materials Data on Sr14MnBi11 by Materials Project

description: Sr14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Sr–Mn bond length is 3.78 Å. There are a spread of Sr–Bi bond distances ranging from 3.39–4.02 Å. In the second Sr site, Sr is bonded to six Bi atoms to form SrBi6 octahedra that share corners with eight SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, and faces with two equivalent SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Bi bond distances ranging from 3.39–3.63 Å. In the third Sr site, Sr is bonded to six Bi atoms to form distorted SrBi6 octahedra that share corners with four SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, edges with two equivalent SrBi6 octahedra, and faces with two SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.53 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.41–4.04 Å. Mn is bonded to four equivalent Sr and four equivalent Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with twelve SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. All Mn–Bi bond lengths are 2.87 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Sr and one Mn atom. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1274940
title: Materials Data on Li3CaMnN3 by Materials Project

description: Li3CaMnN3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with two equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Li–N bond distances ranging from 2.01–2.21 Å. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.65 Å) Ca–N bond lengths. Mn4+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.77 Å. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+, two equivalent Ca2+, and one Mn4+ atom.
DOI: 10.17188/1274941
title: Materials Data on BaAg2SnSe4 by Materials Project

description: BaAg2SnSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.48 Å) and four longer (3.50 Å) Ba–Se bond lengths. Ag1+ is bonded in a distorted see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.59 Å) and two longer (2.99 Å) Ag–Se bond lengths. Sn4+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Sn–Se bond lengths are 2.58 Å. Se2- is bonded to two equivalent Ba2+, two equivalent Ag1+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeBa2Ag2Sn trigonal bipyramids.
DOI: 10.17188/1274942
title: Materials Data on Li2ZnGe by Materials Project

description: Li2ZnGe crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four Ge atoms. There are one shorter (2.76 Å) and three longer (2.84 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.81 Å. There are one shorter (2.74 Å) and three longer (2.85 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four equivalent Ge atoms. All Li–Li bond lengths are 2.86 Å. All Li–Zn bond lengths are 2.88 Å. There are one shorter (2.78 Å) and three longer (2.84 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four equivalent Ge atoms. There are one shorter (2.75 Å) and three longer (2.84 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.81 Å. There are one shorter (2.75 Å) and three longer (2.84 Å) Li–Ge bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four Ge atoms. All Li–Zn bond lengths are 2.88 Å. There are one shorter (2.76 Å) and three longer (2.84 Å) Li–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to six Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.49 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to eight Li and three equivalent Zn atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eight Li and three equivalent Zn atoms.
DOI: 10.17188/1274943
title: Materials Data on Sc2B6Rh by Materials Project

description: Sc2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Sc–Rh bond lengths. There are a spread of Sc–B bond distances ranging from 2.48–2.53 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Sc–Rh bond distances ranging from 2.99–3.09 Å. There are a spread of Sc–B bond distances ranging from 2.61–2.75 Å. Rh is bonded in a 12-coordinate geometry to five Sc and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.28–2.33 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms. There is one shorter (1.73 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Sc, two equivalent Rh, and three B atoms. There is one shorter (1.73 Å) and one longer (1.79 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to six Sc and three B atoms. There is one shorter (1.75 Å) and one longer (1.93 Å) B–B bond length. In the sixth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms.
DOI: 10.17188/1274944
title: Materials Data on CsLi2Cl3 by Materials Project

description: CsLi2Cl3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.50 Å) and four longer (3.70 Å) Cs–Cl bond lengths. Li1+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.40–2.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1274945
title: Materials Data on Cs3MnI5 by Materials Project

description: Cs3MnI5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are two shorter (4.20 Å) and eight longer (4.32 Å) Cs–I bond lengths. Mn2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Mn–I bond lengths are 2.69 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom. In the second I1- site, I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
DOI: 10.17188/1274946
title: Materials Data on NdPt3 by Materials Project

description: NdPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd2+ is bonded to twelve equivalent Pt+0.67- atoms to form a mixture of face and corner-sharing NdPt12 cuboctahedra. All Nd–Pt bond lengths are 2.98 Å. Pt+0.67- is bonded in a distorted square co-planar geometry to four equivalent Nd2+ atoms.
DOI: 10.17188/1274947
title: Materials Data on La2B3Cl by Materials Project

description: La2B3Cl crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 7-coordinate geometry to four B1- and three Cl1- atoms. All La–B bond lengths are 2.70 Å. There are one shorter (3.17 Å) and two longer (3.21 Å) La–Cl bond lengths. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six B1- and three equivalent Cl1- atoms. All La–B bond lengths are 2.73 Å. All La–Cl bond lengths are 3.15 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted edge and face-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. In the second B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted edge and face-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.67 Å) B–B bond length. In the third B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. Both B–B bond lengths are 1.87 Å. In the fourth B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six La2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent La2+ atoms.
DOI: 10.17188/1274948
title: Materials Data on Mg3In by Materials Project

description: Mg3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen equivalent MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–In bond lengths are 3.18 Å. In is bonded to twelve equivalent Mg atoms to form InMg12 cuboctahedra that share corners with twelve equivalent InMg12 cuboctahedra, edges with twenty-four equivalent MgMg8In4 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve equivalent MgMg8In4 cuboctahedra.
DOI: 10.17188/1274949
title: Materials Data on AgBi(PSe3)2 by Materials Project

description: AgBiP2Se6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of six AgBiP2Se6 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 octahedra that share edges with three equivalent BiSe6 octahedra. There are three shorter (2.79 Å) and three longer (3.10 Å) Ag–Se bond lengths. Bi1+ is bonded to six Se2- atoms to form BiSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are three shorter (2.98 Å) and three longer (2.99 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom.
DOI: 10.17188/1274950
title: Materials Data on TlCuPSe3 by Materials Project

description: CuTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to one Tl1+ and three Se2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Se bond distances ranging from 2.34–2.38 Å. Tl1+ is bonded in a 9-coordinate geometry to one Cu1+ and eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.96 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, four equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, one Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Cu1+, three equivalent Tl1+, and one P4+ atom.
DOI: 10.17188/1274951
title: Materials Data on K3InCl6 by Materials Project

description: K3InCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.82 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.64 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.51–2.61 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.53–2.59 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one In3+ atom.
DOI: 10.17188/1274952
title: Materials Data on K3Cu11Te16 by Materials Project

description: K3Cu11Te16 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight Te+0.88- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.95 Å. In the second K1+ site, K1+ is bonded to twelve Te+0.88- atoms to form KTe12 cuboctahedra that share corners with fourteen CuTe4 tetrahedra, edges with two equivalent KTe12 cuboctahedra, and faces with eight CuTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.68–3.85 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te+0.88- atoms to form CuTe4 tetrahedra that share a cornercorner with one KTe12 cuboctahedra, corners with four CuTe4 tetrahedra, edges with two CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.73 Å. In the second Cu1+ site, Cu1+ is bonded to four Te+0.88- atoms to form CuTe4 tetrahedra that share a cornercorner with one KTe12 cuboctahedra, corners with seven CuTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four Te+0.88- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra and corners with four equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te+0.88- atoms to form distorted CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with four equivalent CuTe4 tetrahedra, and edges with two equivalent CuTe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Cu–Te bond lengths. There are six inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two equivalent K1+, three Cu1+, and one Te+0.88- atom. The Te–Te bond length is 2.89 Å. In the second Te+0.88- site, Te+0.88- is bonded in a distorted trigonal non-coplanar geometry to three K1+ and three Cu1+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 7-coordinate geometry to two equivalent K1+, four Cu1+, and one Te+0.88- atom. The Te–Te bond length is 2.93 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to one K1+ and three Cu1+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Cu1+ atoms. In the sixth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and two equivalent Te+0.88- atoms.
DOI: 10.17188/1274954
title: Materials Data on UP2 by Materials Project

description: UP2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 9-coordinate geometry to nine P3- atoms. There are a spread of U–P bond distances ranging from 2.76–2.95 Å. In the second U6+ site, U6+ is bonded in a 9-coordinate geometry to nine P3- atoms. There are a spread of U–P bond distances ranging from 2.72–2.86 Å. In the third U6+ site, U6+ is bonded in a 9-coordinate geometry to nine P3- atoms. There are a spread of U–P bond distances ranging from 2.73–2.90 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to five U6+ atoms to form a mixture of edge and corner-sharing PU5 trigonal bipyramids. In the second P3- site, P3- is bonded to five U6+ atoms to form a mixture of distorted edge and corner-sharing PU5 trigonal bipyramids. In the third P3- site, P3- is bonded to five U6+ atoms to form a mixture of edge and corner-sharing PU5 square pyramids. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four U6+ and two equivalent P3- atoms. Both P–P bond lengths are 2.43 Å.
DOI: 10.17188/1274955
title: Materials Data on K2TeCl6 by Materials Project

description: K2TeCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent TeCl6 octahedra. All K–Cl bond lengths are 3.66 Å. Te4+ is bonded to six equivalent Cl1- atoms to form TeCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Te–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Te4+ atom.