cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275313
title: Materials Data on Cs2Ta6PbCl18 by Materials Project

description: Cs2PbTa6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent TaCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent TaCl5 square pyramids, and faces with three equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cs–Cl bond distances ranging from 3.59–3.78 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent TaCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.
DOI: 10.17188/1275314
title: Materials Data on Sr(NiSb)2 by Materials Project

description: SrNi2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Sr–Sb bond lengths are 3.51 Å. Ni2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.53 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Ni2+, and one Sb3- atom. The Sb–Sb bond length is 3.06 Å.
DOI: 10.17188/1275317
title: Materials Data on Cs2TaCl6 by Materials Project

description: Cs2TaCl6 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 TaCl6 octahedra. All Cs–Cl bond lengths are 3.79 Å. Ta4+ is bonded to six equivalent Cl1- atoms to form TaCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Ta–Cl bond lengths are 2.43 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ta4+ atom.
DOI: 10.17188/1275318
title: Materials Data on KIn9Ni2 by Materials Project

description: KNi2In9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K is bonded to twelve equivalent In atoms to form face-sharing KIn12 cuboctahedra. All K–In bond lengths are 3.86 Å. Ni is bonded in a 9-coordinate geometry to nine In atoms. There are three shorter (2.55 Å) and six longer (2.91 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Ni, and eight In atoms. There are a spread of In–In bond distances ranging from 3.17–3.32 Å. In the second In site, In is bonded in a linear geometry to two equivalent Ni and eight equivalent In atoms.
DOI: 10.17188/1275319
title: Materials Data on CsC3(SeN)3 by Materials Project

description: CsC3(NSe)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsC3(NSe)3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six N+2.33- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.83 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one C4+ atom.
DOI: 10.17188/1275320
title: Materials Data on CrCl3 by Materials Project

description: CrCl3 is Aluminum trichloride-like structured and crystallizes in the trigonal P3_212 space group. The structure is two-dimensional and consists of three CrCl3 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Cl1- atoms to form edge-sharing CrCl6 octahedra. All Cr–Cl bond lengths are 2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1275321
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 one Nb and six Ge atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Ge bond distances ranging from 2.66–3.00 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and two equivalent Ge atoms. Both Nb–Nb bond lengths are 2.58 Å. Both Nb–Ge bond lengths are 2.62 Å. There are two inequivalent Ge sites. In the first 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 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1275322
title: Materials Data on Ca9B2(CCl2)4 by Materials Project

description: Ca9B2(CCl2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent C4- and four Cl1- atoms. All Ca–C bond lengths are 2.88 Å. There are two shorter (2.85 Å) and two longer (3.45 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two equivalent C4- and six Cl1- atoms. Both Ca–C bond lengths are 2.68 Å. There are a spread of Ca–Cl bond distances ranging from 2.77–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. There are one shorter (2.48 Å) and one longer (2.54 Å) Ca–C bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–3.01 Å. In the fourth Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 9–92°. Both Ca–C bond lengths are 2.51 Å. There are a spread of Ca–Cl bond distances ranging from 2.73–3.07 Å. B3+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. C4- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to six Ca2+ atoms. In the third Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.
DOI: 10.17188/1275323
title: Materials Data on La4B4Cl5 by Materials Project

description: La4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Cl1- atoms. There are a spread of La–B bond distances ranging from 2.65–2.81 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.08 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Cl1- atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) La–B bond lengths. There are one shorter (3.06 Å) and three longer (3.24 Å) La–Cl bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There is two shorter (1.67 Å) and one longer (1.98 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La+2.75+ atoms.
DOI: 10.17188/1275324
title: Materials Data on EuCl3 by Materials Project

description: EuCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.90 Å) and three longer (2.98 Å) Eu–Cl bond lengths. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Eu3+ atoms.
DOI: 10.17188/1275325
title: Materials Data on K14(Tl7Cd3)3 by Materials Project

description: K14(Cd3Tl7)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 11-coordinate geometry to four Cd and seven Tl atoms. There are two shorter (3.74 Å) and two longer (3.86 Å) K–Cd bond lengths. There are a spread of K–Tl bond distances ranging from 3.76–4.03 Å. In the second K site, K is bonded in a 3-coordinate geometry to eight Tl atoms. There are a spread of K–Tl bond distances ranging from 3.61–4.14 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine Tl atoms. There are six shorter (3.98 Å) and three longer (4.10 Å) K–Tl bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent K, four Cd, and two equivalent Tl atoms. There are two shorter (2.92 Å) and two longer (3.10 Å) Cd–Cd bond lengths. Both Cd–Tl bond lengths are 3.08 Å. In the second Cd site, Cd is bonded to two equivalent K, four Cd, and six Tl atoms to form CdK2Tl6Cd4 cuboctahedra that share corners with two equivalent CdK2Tl6Cd4 cuboctahedra, corners with two equivalent TlK6Tl6 cuboctahedra, and faces with six equivalent CdK2Tl6Cd4 cuboctahedra. There are one shorter (3.05 Å) and two longer (3.19 Å) Cd–Cd bond lengths. There are a spread of Cd–Tl bond distances ranging from 3.28–3.43 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six K, three equivalent Cd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.27 Å. In the second Tl site, Tl is bonded in a 11-coordinate geometry to four K, five Cd, and two equivalent Tl atoms. In the third Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are four shorter (3.18 Å) and two longer (3.50 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded to six K and six Tl atoms to form distorted TlK6Tl6 cuboctahedra that share corners with six equivalent CdK2Tl6Cd4 cuboctahedra and a faceface with one TlK6Tl6 cuboctahedra. All Tl–Tl bond lengths are 3.18 Å. In the fifth Tl site, Tl is bonded in a 1-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å.
DOI: 10.17188/1275326
title: Materials Data on Cs(BBr)6 by Materials Project

description: Cs(BBr)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Cs(BBr)6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve Br atoms to form distorted edge-sharing CsBr12 cuboctahedra. There are a spread of Cs–Br bond distances ranging from 3.86–4.05 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to six Br atoms. There are three shorter (3.80 Å) and three longer (3.86 Å) Cs–Br bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the second B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. In the third B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to two Cs and one B atom. In the second Br site, Br is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the third Br site, Br is bonded in a single-bond geometry to one Cs and one B atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Cs and one B atom.
DOI: 10.17188/1275327
title: Materials Data on Ce3GaBr3 by Materials Project

description: Ce3GaBr3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to two equivalent Ga and four equivalent Br atoms to form a mixture of edge and corner-sharing CeGa2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ga bond lengths are 3.02 Å. All Ce–Br bond lengths are 3.02 Å. Ga is bonded to six equivalent Ce atoms to form corner-sharing GaCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br is bonded in a square co-planar geometry to four equivalent Ce atoms.
DOI: 10.17188/1275328
title: Materials Data on K2CuF4 by Materials Project

description: K2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.93 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.07 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1275329
title: Materials Data on Sc3Zn17 by Materials Project

description: Zn17Sc3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.94–3.23 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. There are three shorter (2.57 Å) and three longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with four equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six equivalent ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.49–2.94 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.71 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.84 Å. In the fifth Zn site, Zn is bonded to three equivalent Sc and nine Zn atoms to form ZnSc3Zn9 cuboctahedra that share an edgeedge with one ZnSc3Zn9 cuboctahedra and faces with nine ZnSc2Zn10 cuboctahedra. The Zn–Zn bond length is 2.65 Å. In the sixth Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. The Zn–Zn bond length is 2.49 Å.
DOI: 10.17188/1275331
title: Materials Data on GaSe3N2Cl5 by Materials Project

description: GaCl4N2Se3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaCl4 clusters and four N2Se3Cl clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each N2Se3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) N–Se bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.28 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1275332
title: Materials Data on CsEr(NbBr3)6 by Materials Project

description: CsErNb6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.18 Å) Cs–Br bond lengths. Er3+ is bonded to six equivalent Br1- atoms to form ErBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Er–Br bond lengths are 2.83 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one ErBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.60–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one Nb+2.33+ atom.
DOI: 10.17188/1275333
title: Materials Data on NaLa6OsI12 by Materials Project

description: NaLa6(Os)I12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share edges with six equivalent LaOsI5 octahedra. All Na–I bond lengths are 3.24 Å. La+2.17+ is bonded to one Os2- and five I1- atoms to form LaOsI5 octahedra that share corners with three equivalent LaOsI5 octahedra, an edgeedge with one NaI6 octahedra, and edges with five equivalent LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.23–3.49 Å. Os2- is bonded in an octahedral geometry to six equivalent La+2.17+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent La+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La+2.17+ atoms.
DOI: 10.17188/1275334
title: Materials Data on SrMo2(PO4)4 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1275335
title: Materials Data on Cr2B2Ir by Materials Project

description: Cr2IrB2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.14–2.56 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to six B atoms. There are four shorter (2.20 Å) and two longer (2.59 Å) Cr–B bond lengths. In the third Cr site, Cr is bonded in a 8-coordinate geometry to eight B atoms. All Cr–B bond lengths are 2.18 Å. Ir is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.14 Å) and one longer (2.30 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Cr, two equivalent Ir, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Cr, one Ir, and two B atoms. The B–B bond length is 1.84 Å.
DOI: 10.17188/1275336
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca2SiCaBr2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ca2Si sheet oriented in the (0, 0, 1) direction and one CaBr2 sheet oriented in the (0, 0, 1) direction. In the Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.92 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In the CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.