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DOE OSTI2020

Materials Data on La2BrClO2 by Materials Project

La2O2BrCl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. The La–Cl bond length is 3.50 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.40 Å. The La–Br bond length is 3.36 Å. All La–Cl bond lengths are 3.24 Å. O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.53 Å. Cl1- is bonded in a 4-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu7(ClF6)2 by Materials Project

Eu7(ClF6)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) Eu–F bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.13 Å. There are a spread of Eu–F bond distances ranging from 2.46–2.82 Å. In the third Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.17 Å. There are a spread of Eu–F bond distances ranging from 2.50–2.62 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and nine F1- atoms. There are six shorter (3.30 Å) and three longer (3.43 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and six equivalent F1- atoms. All Cl–F bond lengths are 3.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Eu2+ and one Cl1- atom to form FEu4Cl tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with three FEu4Cl2 tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the second F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form distorted FEu4Cl2 tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with five FEu4Cl tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FEu4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8C8Cl5 by Materials Project

Pr8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+2.38- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.24 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.40–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.60–2.82 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.34 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.69 Å. There are one shorter (3.06 Å) and one longer (3.24 Å) Pr–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. The C–C bond length is 1.34 Å. In the second C+2.38- site, C+2.38- is bonded to five Pr3+ and one C+2.38- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSi2C3N2Cl5 by Materials Project

TiSi2C3N2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TiSi2C3N2Cl5 sheet oriented in the (1, 0, 0) direction. Ti4+ is bonded to two N3- and three Cl1- atoms to form distorted TiN2Cl3 trigonal bipyramids that share a cornercorner with one SiC2NCl tetrahedra, an edgeedge with one SiN2Cl2 tetrahedra, and an edgeedge with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.73 Å) and one longer (2.00 Å) Ti–N bond length. There are a spread of Ti–Cl bond distances ranging from 2.42–2.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C+0.33-, one N3-, and one Cl1- atom to form distorted SiC2NCl tetrahedra that share a cornercorner with one SiN2Cl2 tetrahedra and a cornercorner with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.68 Å. The Si–Cl bond length is 2.04 Å. In the second Si4+ site, Si4+ is bonded to two N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share a cornercorner with one SiC2NCl tetrahedra and an edgeedge with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. There are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a 1-coordinate geometry to two C+0.33- and one Cl1- atom. Both C–C bond lengths are 1.38 Å. The C–Cl bond length is 1.73 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted water-like geometry to one Si4+ and one C+0.33- atom. In the third C+0.33- site, C+0.33- is bonded in a distorted water-like geometry to one Si4+ and one C+0.33- atom. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Ti4+ and two Si4+ atoms. In the second N3- site, N3- is bonded in an L-shaped geometry to one Ti4+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one C+0.33- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6AuN2ClO4 by Materials Project

AuN2H6ClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AuN2H6 clusters and four ClO4 clusters. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Au–N bond lengths are 2.08 Å. N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N1+ atoms. Both Au–N bond lengths are 2.08 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrCSN6(ClO4)2 by Materials Project

IrNCNS(N2)2(ClO4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four thiocyanic acid molecules, eight ClO4 clusters, and four IrN clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each IrN cluster, Ir4+ is bonded in a distorted single-bond geometry to one N2+ atom. The Ir–N bond length is 1.72 Å. N2+ is bonded in a single-bond geometry to one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2C4NCl5 by Materials Project

(CuCl)2C4NCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C4NCl3 clusters and two CuCl ribbons oriented in the (1, 0, 0) direction. In each C4NCl3 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to two C+1.50+ atoms. Both C–C bond lengths are 1.29 Å. In the second C+1.50+ site, C+1.50+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.28 Å. There is one shorter (1.71 Å) and one longer (1.73 Å) C–Cl bond length. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one Cl1- atom. The C–Cl bond length is 1.68 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.23 Å. N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In each CuCl ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Cu–Cl bond lengths are 2.13 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.15–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSCl by Materials Project

CuSCl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one CuSCl ribbon oriented in the (0, 1, 0) direction. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to two S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing CuS2Cl3 square pyramids. There are one shorter (2.31 Å) and one longer (2.38 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.31–2.95 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.32 Å) and one longer (2.36 Å) Cu–S bond lengths. There are one shorter (2.28 Å) and one longer (2.33 Å) Cu–Cl bond lengths. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 2.33 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.35 Å. Both Cu–Cl bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Cu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CrH8Cl5O4 by Materials Project

Cs2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.79 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.05 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2C5(Cl2O)2 by Materials Project

Ni2C2O2Cl(CCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve chloromethane molecules and four Ni2C2O2Cl clusters. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.79 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and 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 C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted water-like geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and 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 C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(NCl)2 by Materials Project

Sr3Ca(NCl)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with four equivalent CaN3Cl3 octahedra, and edges with eight SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.65 Å) Sr–N bond lengths. There are one shorter (3.06 Å) and two longer (3.09 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form distorted SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.64 Å) Sr–N bond lengths. There are two shorter (3.12 Å) and one longer (3.13 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.59 Å) and two longer (2.60 Å) Sr–N bond lengths. There are one shorter (3.15 Å) and two longer (3.17 Å) Sr–Cl bond lengths. Ca2+ is bonded to three N3- and three Cl1- atoms to form distorted CaN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with two equivalent CaN3Cl3 octahedra, and edges with ten SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.48 Å) and two longer (2.51 Å) Ca–N bond lengths. There are two shorter (3.11 Å) and one longer (3.15 Å) Ca–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form NSr4Ca2 octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second N3- site, N3- is bonded to five Sr2+ and one Ca2+ atom to form NSr5Ca octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second Cl1- site, Cl1- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form distorted ClSr4Ca2 octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNCl4 by Materials Project

ReNCl4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ReNCl4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.28–2.42 Å. In the second Re7+ site, Re7+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.40 Å) Re–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.14–3.65 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.61 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to three N3- atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSCl by Materials Project

PrSCl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.88 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pr–S bond lengths. There are two shorter (2.95 Å) and two longer (3.28 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.91 Å. There are a spread of Pr–Cl bond distances ranging from 2.81–3.14 Å. In the fourth Pr3+ site, Pr3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted edge-sharing PrS4Cl2 pentagonal pyramids. All Pr–S bond lengths are 2.80 Å. Both Pr–Cl bond lengths are 2.91 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN4(ClO4)2 by Materials Project

Hg(N2)2(ClO4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four mercury molecules, and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Sb10(Cl4O9)2 by Materials Project

Fe7Sb10(O9Cl4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe7Sb10(O9Cl4)2 sheet oriented in the (1, 1, 0) direction. there are four inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing FeCl3O3 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. There are a spread of Fe–Cl bond distances ranging from 2.51–2.70 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. There are one shorter (2.52 Å) and one longer (2.96 Å) Fe–Cl bond lengths. In the third Fe+2.86+ site, Fe+2.86+ is bonded to four O2- and two Cl1- atoms to form distorted edge-sharing FeCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Cl bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.61 Å) and two longer (2.84 Å) Fe–Cl bond lengths. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.19 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.24 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two equivalent Sb+2.40+ atoms. In the third O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of distorted edge and corner-sharing OFe3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe+2.86+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe+2.86+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Fe+2.86+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Fe+2.86+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa3Ga5(Se5Cl)2 by Materials Project

KBa3Ga5(Se5Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to seven Se2- and two Cl1- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.87 Å. There are one shorter (3.16 Å) and one longer (3.26 Å) K–Cl bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–4.01 Å. There are one shorter (3.14 Å) and one longer (3.21 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.87 Å. There are one shorter (3.13 Å) and one longer (3.21 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–4.02 Å. There are one shorter (3.14 Å) and one longer (3.19 Å) Ba–Cl bond lengths. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.44 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.44 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Ba2+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one K1+ and three Ba2+ atoms to form corner-sharing ClKBa3 tetrahedra. In the second Cl1- site, Cl1- is bonded to one K1+ and three Ba2+ atoms to form distorted corner-sharing ClKBa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3I2ClO6 by Materials Project

Hg3O6I2Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3O6I2Cl sheets oriented in the (0, 1, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Hg–O bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to three O2- and one I5+ atom. There are a spread of Hg–O bond distances ranging from 2.15–2.75 Å. The Hg–I bond length is 2.66 Å. In the third Hg1+ site, Hg1+ is bonded to three O2- and one I5+ atom to form distorted HgIO3 trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.17–2.71 Å. The Hg–I bond length is 2.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg1+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Hg1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg1+ atoms. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a single-bond geometry to one Hg1+ atom. In the second I5+ site, I5+ is bonded in a single-bond geometry to one Hg1+ atom. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one HgIO3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2P7Cl by Materials Project

Sr2P7Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P+0.43- atoms. There are a spread of Sr–P bond distances ranging from 3.13–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight P+0.43- and two equivalent Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.38 Å. Both Sr–Cl bond lengths are 2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six P+0.43- and two Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.44 Å. There are one shorter (3.03 Å) and one longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six P+0.43- and two Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.12–3.36 Å. There are one shorter (3.07 Å) and one longer (3.23 Å) Sr–Cl bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five P+0.43- and three Cl1- atoms. There are a spread of Sr–P bond distances ranging from 3.09–3.54 Å. There are two shorter (3.08 Å) and one longer (3.11 Å) Sr–Cl bond lengths. There are fourteen inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted corner-sharing PSrP3 tetrahedra. There are two shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form distorted PSr3P2 square pyramids that share a cornercorner with one PSr3P2 square pyramid, corners with two PSr2P2 tetrahedra, corners with three equivalent ClSr4 tetrahedra, corners with two equivalent PSr2P2 trigonal pyramids, corners with two equivalent ClSr4 trigonal pyramids, edges with two equivalent PSr3P2 trigonal bipyramids, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. The P–P bond length is 2.15 Å. In the third P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form PSr3P2 trigonal bipyramids that share a cornercorner with one ClSr4 tetrahedra, corners with two PSrP3 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, edges with two equivalent PSr3P2 square pyramids, an edgeedge with one ClSr4 tetrahedra, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. The P–P bond length is 2.15 Å. In the fourth P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form PSr2P2 trigonal pyramids that share corners with two PSr2P2 tetrahedra, corners with two equivalent ClSr4 tetrahedra, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, an edgeedge with one PSr3P2 square pyramid, and an edgeedge with one PSr3P2 trigonal bipyramid. The P–P bond length is 2.16 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Sr2+ and three P+0.43- atoms. There are one shorter (2.24 Å) and one longer (2.36 Å) P–P bond lengths. In the sixth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Sr2+ and three P+0.43- atoms. The P–P bond length is 2.23 Å. In the seventh P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted PSrP3 tetrahedra that share a cornercorner with one PSr3P2 square pyramid, corners with six PSrP3 tetrahedra, and a cornercorner with one PSr3P2 trigonal bipyramid. In the eighth P+0.43- site, P+0.43- is bonded to one Sr2+ and three P+0.43- atoms to form distorted PSrP3 tetrahedra that share a cornercorner with one ClSr4 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, and a cornercorner with one ClSr4 trigonal pyramid. There are two shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the ninth P+0.43- site, P+0.43- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two P+0.43- atoms. The P–P bond length is 2.15 Å. In the tenth P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form PSr2P2 trigonal pyramids that share corners with two equivalent PSr3P2 square pyramids, a cornercorner with one ClSr4 tetrahedra, corners with two equivalent PSr2P2 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, a cornercorner with one PSr2P2 trigonal pyramid, corners with two equivalent ClSr4 trigonal pyramids, and an edgeedge with one ClSr4 tetrahedra. The P–P bond length is 2.15 Å. In the eleventh P+0.43- site, P+0.43- is bonded to two Sr2+ and two P+0.43- atoms to form distorted PSr2P2 tetrahedra that share a cornercorner with one PSr3P2 square pyramid, a cornercorner with one ClSr4 tetrahedra, corners with five PSrP3 tetrahedra, a cornercorner with one ClSr4 trigonal pyramid, and corners with three PSr2P2 trigonal pyramids. The P–P bond length is 2.16 Å. In the twelfth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. Both P–P bond lengths are 2.26 Å. In the thirteenth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. The P–P bond length is 2.27 Å. In the fourteenth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Sr2+ and three P+0.43- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with three equivalent PSr3P2 square pyramids, corners with two PSr2P2 tetrahedra, a cornercorner with one PSr3P2 trigonal bipyramid, corners with two equivalent ClSr4 trigonal pyramids, corners with three PSr2P2 trigonal pyramids, an edgeedge with one ClSr4 tetrahedra, an edgeedge with one PSr3P2 trigonal bipyramid, an edgeedge with one PSr2P2 trigonal pyramid, and an edgeedge with one ClSr4 trigonal pyramid. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 trigonal pyramids that share corners with two equivalent PSr3P2 square pyramids, corners with two PSr2P2 tetrahedra, corners with two equivalent ClSr4 tetrahedra, corners with two equivalent PSr3P2 trigonal bipyramids, a cornercorner with one ClSr4 trigonal pyramid, corners with four PSr2P2 trigonal pyramids, an edgeedge with one PSr3P2 square pyramid, an edgeedge with one ClSr4 tetrahedra, and an edgeedge with one PSr3P2 trigonal bipyramid.

36 MATERIALS SCIENCE↗