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DOE OSTI2020

Materials Data on CsNb3SBr7 by Materials Project

CsNb3SBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with four equivalent CsBr12 cuboctahedra, corners with seven NbS2Br4 octahedra, an edgeedge with one NbSBr5 octahedra, faces with two equivalent CsBr12 cuboctahedra, and faces with four NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Cs–Br bond distances ranging from 3.62–4.18 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with five equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.47 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with two equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, a faceface with one CsBr12 cuboctahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.48 Å) and one longer (2.67 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form NbSBr5 octahedra that share corners with four NbSBr5 octahedra, an edgeedge with one CsBr12 cuboctahedra, edges with two NbS2Br4 octahedra, and faces with three equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–59°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. S2- is bonded in a 5-coordinate geometry to five Nb+2.67+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb+2.67+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi3Br4 by Materials Project

CsLi3Br4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, edges with two equivalent LiBr4 tetrahedra, edges with three LiBr5 trigonal bipyramids, and faces with two equivalent CsBr7 pentagonal bipyramids. There are a spread of Cs–Br bond distances ranging from 3.56–3.81 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with two equivalent LiBr4 tetrahedra, corners with five LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, and an edgeedge with one LiBr5 trigonal bipyramid. There are a spread of Li–Br bond distances ranging from 2.56–2.79 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form distorted LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, a cornercorner with one LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, an edgeedge with one LiBr4 tetrahedra, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.53–2.94 Å. In the third Li1+ site, Li1+ is bonded to five Br1- atoms to form LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, an edgeedge with one CsBr7 pentagonal bipyramid, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.65–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms. In the second Br1- site, Br1- is bonded to five Li1+ atoms to form corner-sharing BrLi5 trigonal bipyramids. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Li1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMo3Br3Cl4 by Materials Project

CsMo3Br3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Br1- atoms to form distorted CsBr6 octahedra that share corners with six equivalent CsBr6Cl6 cuboctahedra and corners with six MoBrCl4 square pyramids. All Cs–Br bond lengths are 3.72 Å. In the second Cs1+ site, Cs1+ is bonded to six Br1- and six Cl1- atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent CsBr6 octahedra, corners with six MoBrCl4 square pyramids, and faces with six MoBrCl4 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are three shorter (3.91 Å) and three longer (4.21 Å) Cs–Br bond lengths. There are three shorter (3.85 Å) and three longer (3.97 Å) Cs–Cl bond lengths. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form MoBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four MoBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. The Mo–Br bond length is 2.61 Å. There are a spread of Mo–Cl bond distances ranging from 2.49–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form MoBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four MoBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. The Mo–Br bond length is 2.61 Å. There are a spread of Mo–Cl bond distances ranging from 2.49–2.51 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsW3Br3Cl4 by Materials Project

CsW3Br3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Br1- atoms to form distorted CsBr6 octahedra that share corners with six equivalent CsBr6Cl6 cuboctahedra and corners with six WBrCl4 square pyramids. There are three shorter (3.73 Å) and three longer (3.74 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to six Br1- and six Cl1- atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent CsBr6 octahedra, corners with six WBrCl4 square pyramids, and faces with six WBrCl4 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are three shorter (3.92 Å) and three longer (4.23 Å) Cs–Br bond lengths. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–Cl bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. In the second W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 9-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu2Br5 by Materials Project

Cs3Cu2Br5 crystallizes in the orthorhombic Pnma 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 Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.71–4.19 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.39–2.69 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(InBr3)2 by Materials Project

Zr(InBr3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Zr–Br bond lengths. In the second Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. All Zr–Br bond lengths are 2.65 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.52 Å) and one longer (3.53 Å) In–Br bond lengths. In the second In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.51–3.54 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Pb(SBr)2 by Materials Project

Hg2Pb(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. There are one shorter (3.55 Å) and one longer (3.62 Å) Hg–Br bond lengths. Pb2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing PbSBr3 trigonal pyramids. The Pb–S bond length is 3.06 Å. There are a spread of Pb–Br bond distances ranging from 2.75–3.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Hg2+ and one Br1- atom. The S–Br bond length is 3.96 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+, one Pb2+, and one Br1- atom. The S–Br bond length is 4.05 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5C2Br9 by Materials Project

Ce5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce3+ site, Ce3+ is bonded to one C3- and six Br1- atoms to form distorted corner-sharing CeCBr6 pentagonal bipyramids. The Ce–C bond length is 2.29 Å. There are a spread of Ce–Br bond distances ranging from 3.08–3.39 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 2.91–3.32 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one C3- and seven Br1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Br bond distances ranging from 2.96–3.61 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H9O4Br is alpha U structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two H9O4Br clusters. there are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.21 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.23 Å. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

(H2O)3H7O3H11O5BrH12O5Br2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrobromic acid molecule, three water molecules, one H11O5Br cluster, one H12O5Br2 cluster, and one H7O3 cluster. In the H11O5Br cluster, there are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. Br1- is bonded in a 1-coordinate geometry to one H1+ atom. In the H12O5Br2 cluster, there are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.12 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.12 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In the H7O3 cluster, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4SeBr6 by Materials Project

Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.88 Å. There are a spread of Pb–Br bond distances ranging from 3.08–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.07–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.87 Å. There are one shorter (3.06 Å) and one longer (3.09 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.10–3.40 Å. Se2- is bonded in a 3-coordinate geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3(PdBr)4 by Materials Project

Te3(PdBr)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te3(PdBr)4 sheet oriented in the (0, 1, -1) direction. there are four inequivalent Pd+2.50+ sites. In the first Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.60 Å) Pd–Br bond lengths. In the second Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Br bond lengths. In the third Pd+2.50+ site, Pd+2.50+ is bonded to three Te2- and three Br1- atoms to form distorted edge-sharing PdTe3Br3 octahedra. There are a spread of Pd–Te bond distances ranging from 2.63–2.65 Å. There are a spread of Pd–Br bond distances ranging from 2.61–2.91 Å. In the fourth Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. Both Pd–Te bond lengths are 2.56 Å. There are one shorter (2.57 Å) and one longer (2.63 Å) Pd–Br bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd+2.50+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pd+2.50+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pd+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pd+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, an edgeedge with one SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–Se bond distances ranging from 2.67–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with four SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5 square pyramid. There are a spread of Mn–Se bond distances ranging from 2.61–2.87 Å. Both Mn–Br bond lengths are 2.60 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–Se bond distances ranging from 2.62–2.86 Å. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.90 Å) and one longer (3.28 Å) Mn–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.36 Å) Mn–Br bond lengths. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, and edges with four SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sb–Se bond distances ranging from 2.63–3.10 Å. The Sb–Br bond length is 3.45 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.09 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with four SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.62–3.10 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WC4(BrO2)2 by Materials Project

WCOBr2(CO)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and one WCOBr2 cluster. In the WCOBr2 cluster, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) W–Br bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.31 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.30 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4SeBr6 by Materials Project

Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.84 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.63 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.04–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.84 Å. Both Pb–Br bond lengths are 3.08 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.69 Å. Se2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuW3Br7 by Materials Project

W3CuBr7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are two shorter (2.65 Å) and three longer (2.66 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.68 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.66 Å) W–Br bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.37–3.38 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to one W2+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BBr by Materials Project

BBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eighteen bromoborane molecules. B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.93 Å. Br is bonded in a single-bond geometry to one B atom. The Br–B bond length is 1.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Si10BrN17O9 by Materials Project

Ce10Si10N17O9Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.87 Å. There are a spread of Ce–O bond distances ranging from 2.48–2.60 Å. In the second Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one CeN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.49–2.61 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.58 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.81 Å. The Ce–Br bond length is 3.26 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.71 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.84 Å. The Ce–Br bond length is 3.29 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.37–2.81 Å. The Ce–Br bond length is 3.28 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.37–2.73 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.81 Å. The Ce–Br bond length is 3.29 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.60 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) Ce–O bond lengths. In the ninth Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.32–2.63 Å. There are a spread of Ce–O bond distances ranging from 2.46–2.70 Å. In the tenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.57–2.80 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.60 Å. In the eleventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.55–2.83 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.59 Å. In the twelfth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.62 Å. There are a spread of Ce–O bond distances ranging from 2.50–2.86 Å. In the thirteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.42–3.01 Å. Both Ce–O bond lengths are 2.77 Å. In the fourteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.39–2.74 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.77 Å. In the fifteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.38–2.76 Å. In the sixteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.76 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Ce–O bond lengths. In the seventeenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Ce–O bond lengths. In the eighteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.41–2.99 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Ce–O bond lengths. In the nineteenth Ce3+ site, Ce3+ is bonded to five N3- and two O2- atoms to form distorted CeN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one CeN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.38–2.65 Å. There are one shorter (2.69 Å) and one longer (2.71 Å) Ce–O bond lengths. In the twentieth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.85 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.62 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.69–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.67 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.68 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one CeN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.73 Å. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.72 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to two Ce3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share a cornercorner with one NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the ninth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share corners with two NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In

36 MATERIALS SCIENCE↗