cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201991
title: Materials Data on Ag3BO3 by Materials Project

description: Ag3BO3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.20 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one B3+ atom.
DOI: 10.17188/1201992
title: Materials Data on Ag3O by Materials Project

description: Ag3O crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Ag3O sheet oriented in the (0, 0, 1) direction. Ag is bonded in an L-shaped geometry to two equivalent O atoms. Both Ag–O bond lengths are 2.34 Å. O is bonded to six equivalent Ag atoms to form edge-sharing OAg6 octahedra.
DOI: 10.17188/1201993
title: Materials Data on ZnP2 by Materials Project

description: ZnP2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.42 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra.
DOI: 10.17188/1201994
title: Materials Data on B7H10 by Materials Project

description: B4H7(BH)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and eight B4H7 clusters. In each B4H7 cluster, there are four inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are seven inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in an L-shaped geometry to two B atoms.
DOI: 10.17188/1201995
title: Materials Data on Ag3P11 by Materials Project

description: Ag3P11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four P+0.27- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.50–2.58 Å. In the second Ag1+ site, Ag1+ is bonded to four P+0.27- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with ten PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.53–2.56 Å. In the third Ag1+ site, Ag1+ is bonded to four P+0.27- atoms to form AgP4 tetrahedra that share corners with two AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. There are a spread of Ag–P bond distances ranging from 2.55–2.62 Å. There are seven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to two Ag1+ and two equivalent P+0.27- atoms to form distorted PAg2P2 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the second P+0.27- site, P+0.27- is bonded to two Ag1+ and two equivalent P+0.27- atoms to form PAg2P2 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with eight PAg2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the third P+0.27- site, P+0.27- is bonded to two Ag1+ and two equivalent P+0.27- atoms to form PAg2P2 tetrahedra that share corners with two equivalent AgP4 tetrahedra and corners with ten PAg2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the fourth P+0.27- site, P+0.27- is bonded to one Ag1+ and three P+0.27- atoms to form PAgP3 tetrahedra that share corners with four AgP4 tetrahedra and corners with six PAg2P2 tetrahedra. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the fifth P+0.27- site, P+0.27- is bonded in a trigonal non-coplanar geometry to three P+0.27- atoms. There are a spread of P–P bond distances ranging from 2.22–2.27 Å. In the sixth P+0.27- site, P+0.27- is bonded to one Ag1+ and three P+0.27- atoms to form PAgP3 tetrahedra that share corners with three AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra. In the seventh P+0.27- site, P+0.27- is bonded to one Ag1+ and three P+0.27- atoms to form PAgP3 tetrahedra that share corners with three AgP4 tetrahedra and corners with seven PAg2P2 tetrahedra.
DOI: 10.17188/1201996
title: Materials Data on SmClO by Materials Project

description: SmOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sm–O bond lengths are 2.32 Å. There are one shorter (3.10 Å) and four longer (3.15 Å) Sm–Cl bond lengths. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Sm3+ atoms.
DOI: 10.17188/1201997
title: Materials Data on PICl6 by Materials Project

description: PCl4ICl2 is beta-prime cadmium gold structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two ICl2 clusters. In each ICl2 cluster, I is bonded in a linear geometry to two equivalent Cl atoms. Both I–Cl bond lengths are 2.58 Å. Cl is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1201998
title: Materials Data on K2MoCl6 by Materials Project

description: K2MoCl6 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 MoCl6 octahedra. All K–Cl bond lengths are 3.55 Å. Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Mo–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mo4+ atom.
DOI: 10.17188/1201999
title: Materials Data on Rb2TiCl6 by Materials Project

description: Rb2TiCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent TiCl6 octahedra. All Rb–Cl bond lengths are 3.63 Å. Ti4+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Ti–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ti4+ atom.
DOI: 10.17188/1202000
title: Materials Data on Cs2TiCl6 by Materials Project

description: Cs2TiCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent TiCl6 octahedra. All Cs–Cl bond lengths are 3.75 Å. Ti4+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Ti–Cl bond lengths are 2.37 Å. Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom.
DOI: 10.17188/1202001
title: Materials Data on Rb2SeCl6 by Materials Project

description: Rb2SeCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SeCl6 octahedra. All Rb–Cl bond lengths are 3.65 Å. Se4+ is bonded to six equivalent Cl1- atoms to form SeCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Se–Cl bond lengths are 2.43 Å. Cl1- is bonded to four equivalent Rb1+ and one Se4+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Se square pyramids.
DOI: 10.17188/1202002
title: Materials Data on Ta2Si by Materials Project

description: Ta2Si is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to four equivalent Si atoms. All Ta–Si bond lengths are 2.64 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Si atoms. Both Si–Si bond lengths are 2.54 Å.
DOI: 10.17188/1202003
title: Materials Data on Cs2SeCl6 by Materials Project

description: Cs2SeCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SeCl6 octahedra. All Cs–Cl bond lengths are 3.78 Å. Se4+ is bonded to six equivalent Cl1- atoms to form SeCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Se–Cl bond lengths are 2.44 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Se4+ atom.
DOI: 10.17188/1202004
title: Materials Data on Rb2ZrCl6 by Materials Project

description: Rb2ZrCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent ZrCl6 octahedra. All Rb–Cl bond lengths are 3.70 Å. Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Zr–Cl bond lengths are 2.49 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Zr4+ atom.
DOI: 10.17188/1202005
title: Materials Data on Tl2SnCl6 by Materials Project

description: Tl2SnCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with four equivalent SnCl6 octahedra. All Tl–Cl bond lengths are 3.63 Å. Sn4+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share faces with eight equivalent TlCl12 cuboctahedra. All Sn–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Sn4+ atom.
DOI: 10.17188/1202006
title: Materials Data on Tl2TeCl6 by Materials Project

description: Tl2TeCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with four equivalent TeCl6 octahedra. All Tl–Cl bond lengths are 3.67 Å. Te4+ is bonded to six equivalent Cl1- atoms to form TeCl6 octahedra that share faces with eight equivalent TlCl12 cuboctahedra. All Te–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Te4+ atom.
DOI: 10.17188/1202007
title: Materials Data on Tl2PtCl6 by Materials Project

description: PtTl2Cl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent Cl1- atoms to form PtCl6 octahedra that share faces with eight equivalent TlCl12 cuboctahedra. All Pt–Cl bond lengths are 2.35 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with four equivalent PtCl6 octahedra. All Tl–Cl bond lengths are 3.58 Å. Cl1- is bonded in a distorted single-bond geometry to one Pt4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1202008
title: Materials Data on K2OsBr6 by Materials Project

description: K2OsBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent OsBr6 octahedra. All K–Br bond lengths are 3.73 Å. Os4+ is bonded to six equivalent Br1- atoms to form OsBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Os–Br bond lengths are 2.51 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Os4+ atom.
DOI: 10.17188/1202009
title: Materials Data on NaHF2 by Materials Project

description: NaHF2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form edge-sharing NaF6 octahedra. All Na–F bond lengths are 2.34 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1202016
title: Materials Data on Na3Bi by Materials Project

description: Na3Bi is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to four equivalent Bi atoms. There are one shorter (3.25 Å) and three longer (3.56 Å) Na–Bi bond lengths. In the second Na site, Na is bonded in a trigonal planar geometry to three equivalent Bi atoms. All Na–Bi bond lengths are 3.17 Å. Bi is bonded in a 5-coordinate geometry to eleven Na atoms.
DOI: 10.17188/1202017
title: Materials Data on K2TiCl6 by Materials Project

description: K2TiCl6 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 TiCl6 octahedra. All K–Cl bond lengths are 3.55 Å. Ti4+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Ti–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ti4+ atom.
DOI: 10.17188/1202018
title: Materials Data on Na2Te by Materials Project

description: Na2Te is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Te2- atoms to form a mixture of corner and edge-sharing NaTe4 tetrahedra. All Na–Te bond lengths are 3.17 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1202019
title: Materials Data on Cr3Se4 by Materials Project

description: Cr3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are two shorter (2.60 Å) and four longer (2.62 Å) Cr–Se bond lengths. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.51–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.
DOI: 10.17188/1202020
title: Materials Data on Zn2Ge3O8 by Materials Project

description: Zn2Ge3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.97 Å) and one longer (2.02 Å) Zn–O bond length. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent Ge4+ atoms to form distorted corner-sharing OZnGe3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1202021
title: Materials Data on NiP by Materials Project

description: NiP is Millerite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ni2+ is bonded in a 5-coordinate geometry to five equivalent P2- atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. P2- is bonded in a 5-coordinate geometry to five equivalent Ni2+ atoms.
DOI: 10.17188/1202022
title: Materials Data on CaSe2O5 by Materials Project

description: CaSe2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.92 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.85 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom.
DOI: 10.17188/1202023
title: Materials Data on TiIN by Materials Project

description: TiNI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNI sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a 4-coordinate geometry to four equivalent N3- and two equivalent I1- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Ti–N bond lengths. Both Ti–I bond lengths are 2.83 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. I1- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1202024
title: Materials Data on TiBrN by Materials Project

description: TiNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNBr sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing TiBr2N4 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.01 Å) and two longer (2.02 Å) Ti–N bond lengths. Both Ti–Br bond lengths are 2.62 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1202025
title: Materials Data on TiNCl by Materials Project

description: TiNCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNCl sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TiN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and two longer (2.02 Å) Ti–N bond lengths. Both Ti–Cl bond lengths are 2.46 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1202026
title: Materials Data on Hg3(SeCl)2 by Materials Project

description: Hg3Se2Cl2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a see-saw-like geometry to two equivalent Se2- and two equivalent Cl1- atoms. Both Hg–Se bond lengths are 2.57 Å. Both Hg–Cl bond lengths are 2.96 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1202027
title: Materials Data on Hg3(TeCl)2 by Materials Project

description: Hg3Te2Cl2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent Te2- and two equivalent Cl1- atoms. Both Hg–Te bond lengths are 2.73 Å. Both Hg–Cl bond lengths are 3.01 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Cl1- atom. The Te–Cl bond length is 3.86 Å. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ and one Te2- atom.
DOI: 10.17188/1202028
title: Materials Data on Hg3(TeBr)2 by Materials Project

description: Hg3Te2Br2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a see-saw-like geometry to two equivalent Te2- and two equivalent Br1- atoms. Both Hg–Te bond lengths are 2.74 Å. Both Hg–Br bond lengths are 3.10 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Br1- atom. The Te–Br bond length is 4.00 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ and one Te2- atom.