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Materials Data on Rb3SbSe3 by Materials Project

Rb3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.46 Å) and three longer (3.64 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are three shorter (3.73 Å) and three longer (3.89 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.48 Å) and three longer (3.61 Å) Rb–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six Rb1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Ge2Se5 by Materials Project

Na2Ge2Se5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with four equivalent NaSe6 pentagonal pyramids, corners with two equivalent GeSe4 tetrahedra, a cornercorner with one NaSe5 trigonal bipyramid, edges with three GeSe4 tetrahedra, and edges with four equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.94–3.33 Å. In the second Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share a cornercorner with one NaSe6 pentagonal pyramid, corners with six GeSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, and edges with four equivalent NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 3.00–3.28 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent NaSe6 pentagonal pyramids, corners with three equivalent GeSe4 tetrahedra, corners with three equivalent NaSe5 trigonal bipyramids, and an edgeedge with one NaSe6 pentagonal pyramid. There are a spread of Ge–Se bond distances ranging from 2.31–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent GeSe4 tetrahedra, corners with three equivalent NaSe5 trigonal bipyramids, and edges with two equivalent NaSe6 pentagonal pyramids. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of corner and edge-sharing SeNa4Ge trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeNa4Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2Ge2Se5 by Materials Project

Sr2Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.10–3.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.67 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Sr2+ and two equivalent Ge3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge3+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K4SnSe4 by Materials Project

K4SnSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with four equivalent KSe6 pentagonal pyramids, corners with two equivalent SnSe4 tetrahedra, edges with two equivalent KSe6 octahedra, edges with two equivalent KSe6 pentagonal pyramids, and edges with two equivalent SnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.29–3.84 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 pentagonal pyramids that share corners with four equivalent KSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with two equivalent KSe6 octahedra, edges with two equivalent KSe6 pentagonal pyramids, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–79°. There are a spread of K–Se bond distances ranging from 3.37–3.80 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent KSe6 octahedra, corners with two equivalent KSe6 pentagonal pyramids, edges with two equivalent KSe6 octahedra, and edges with two equivalent KSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sn–Se bond distances ranging from 2.55–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom.

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Materials Data on K3AlSe3 by Materials Project

K3AlSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–4.00 Å. In the second K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share corners with four equivalent AlSe4 tetrahedra, corners with two equivalent KSe5 trigonal bipyramids, an edgeedge with one AlSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of K–Se bond distances ranging from 3.29–3.51 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.85 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent KSe5 trigonal bipyramids, an edgeedge with one AlSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to five K1+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na3GeSe3 by Materials Project

Na3GeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 square pyramids that share corners with eight NaSe6 octahedra, corners with four equivalent NaSe5 square pyramids, edges with three NaSe6 octahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–53°. There are a spread of Na–Se bond distances ranging from 2.93–3.52 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with eight NaSe6 octahedra, corners with three equivalent NaSe5 square pyramids, edges with two equivalent NaSe6 octahedra, edges with two equivalent NaSe5 square pyramids, faces with two equivalent NaSe6 octahedra, and a faceface with one NaSe5 square pyramid. The corner-sharing octahedra tilt angles range from 36–77°. There are a spread of Na–Se bond distances ranging from 3.00–3.31 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six equivalent NaSe6 octahedra, corners with five equivalent NaSe5 square pyramids, edges with three equivalent NaSe6 octahedra, an edgeedge with one NaSe5 square pyramid, faces with two equivalent NaSe6 octahedra, and a faceface with one NaSe5 square pyramid. The corner-sharing octahedra tilt angles range from 37–77°. There are a spread of Na–Se bond distances ranging from 3.00–3.38 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ge3+ atom. In the third Se2- site, Se2- is bonded to six Na1+ and one Ge3+ atom to form distorted face-sharing SeNa6Ge pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Si2Se5 by Materials Project

Na2Si2Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.11–3.54 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.58 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.23–2.32 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.23–2.32 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing SeNa3Si tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms.

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Materials Data on K3AsSe3 by Materials Project

K3AsSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are three shorter (3.30 Å) and three longer (3.47 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.33 Å) and three longer (3.42 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are three shorter (3.52 Å) and three longer (3.75 Å) K–Se bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. Se2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, face, and corner-sharing SeK6As pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ge2Se5 by Materials Project

Na2Ge2Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.13–3.55 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.06–3.56 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.41 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Na1+ and one Ge4+ atom to form distorted SeNa3Ge trigonal pyramids that share corners with six equivalent SeNa4Ge square pyramids and corners with two equivalent SeNa3Ge trigonal pyramids. In the second Se2- site, Se2- is bonded to four Na1+ and one Ge4+ atom to form distorted SeNa4Ge square pyramids that share corners with six equivalent SeNa3Ge trigonal pyramids and edges with two equivalent SeNa4Ge square pyramids. In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsDy2Cu3Se5 by Materials Project

CsDy2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.64 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent DySe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Dy–Se bond distances ranging from 2.83–2.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent DySe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are three shorter (2.50 Å) and one longer (2.56 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent DySe6 octahedra. There are two shorter (2.38 Å) and two longer (2.80 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded to one Cs1+, three equivalent Dy3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCsDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbSm2Ag3Se5 by Materials Project

RbSm2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.75 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share a cornercorner with one SmSe6 octahedra, corners with four equivalent AgSe4 tetrahedra, edges with four equivalent SmSe6 octahedra, and edges with five AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–Se bond distances ranging from 2.93–3.01 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent SmSe6 octahedra, corners with four AgSe4 tetrahedra, edges with three equivalent SmSe6 octahedra, and an edgeedge with one AgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–61°. There are a spread of Ag–Se bond distances ranging from 2.69–2.78 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.65 Å) and two longer (2.75 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+, three equivalent Sm3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeRbSm3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and three Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In4Se3 by Materials Project

In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+1.50+ atoms.

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Materials Data on TlIn(PSe3)2 by Materials Project

TlInP2Se6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.14 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Tl1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+, one In1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on PPbSe3 by Materials Project

PbPSe3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.42 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on La2InCuSe5 by Materials Project

La2CuInSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.34 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Cu–Se bond distances ranging from 2.42–2.58 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.72–2.93 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three La3+ and two equivalent In3+ atoms to form distorted SeLa3In2 trigonal bipyramids that share corners with eleven SeLa3In2 trigonal bipyramids, edges with four equivalent SeLa4In square pyramids, and edges with three SeLa4Cu trigonal bipyramids. In the second Se2- site, Se2- is bonded to four La3+ and one In3+ atom to form distorted SeLa4In square pyramids that share corners with six SeLa4Cu trigonal bipyramids, edges with two equivalent SeLa4In square pyramids, and edges with nine SeLa3In2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent La3+ and two equivalent In3+ atoms to form distorted SeLa3In2 trigonal bipyramids that share corners with two equivalent SeLa4In square pyramids, corners with nine SeLa3In2 trigonal bipyramids, edges with three equivalent SeLa4In square pyramids, and edges with six SeLa4Cu trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four La3+ and one Cu1+ atom to form distorted SeLa4Cu trigonal bipyramids that share corners with four equivalent SeLa4In square pyramids, corners with six SeLa3In2 trigonal bipyramids, edges with two equivalent SeLa4In square pyramids, and edges with five SeLa4Cu trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent La3+, three equivalent Cu1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on In9(CuSe4)4 by Materials Project

In9(CuSe4)4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.51 Å) Cu–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.71 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.74 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Cu+1.25+ atom. In the second Se2- site, Se2- is bonded to one Cu+1.25+ and three In3+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the third Se2- site, Se2- is bonded to one Cu+1.25+ and three equivalent In3+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.25+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlRe3(Se2Cl)2 by Materials Project

Re3Tl(Se2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of edge and corner-sharing ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. The Re–Cl bond length is 2.45 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of edge and corner-sharing ReSe4Cl square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.46 Å. Tl1+ is bonded in a 9-coordinate geometry to one Se2- and four Cl1- atoms. The Tl–Se bond length is 3.54 Å. There are a spread of Tl–Cl bond distances ranging from 3.07–3.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSe6IF6 by Materials Project

(Se)4AsSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one AsSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the AsSe2IF6 ribbon, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.76 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.56 Å) and two longer (3.68 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.

36 MATERIALS SCIENCE↗